Journal of Biomolecular Structure & Dynamics

Article	Citations
Discovery of potential phytochemicals as inhibitors of TcdB, a major virulence factors of Clostridioides difficile	65
Immunoinformatics-driven approach for development of potential multi-epitope vaccine against the secreted protein FlaC of Campylobacter jejuni	56
Structural and functional characterization of RNA dependent RNA polymerase of Macrobrachium rosenbergii nodavirus (MnRdRp)	56
Harnessing allosteric inhibition: prioritizing LIMK2 inhibitors for targeted cancer therapy through pharmacophore-based virtual screening and essential molecular dynamics	55
XRD/DFT, Hirshfeld surface analysis and molecular modelling simulations for unfolding reactivity of newly synthesized vanillin derivatives: excellent optical, NLO and protein binding efficiency	55
Crystallographic mining driven computer-guided approach to identify the ASK1 inhibitor likely to perturb the catalytic region	52
Structural and molecular investigation of the impact of S30L and D88N substitutions in G9R protein on coupling with E4R from Monkeypox virus (MPXV)	48
Identification of potent inhibitors targeting Tribolium castaneum GSTe2 via structure-based screening and molecular dynamics simulation	48
Toxicity of anthraquinone derivatives in relation to non-linear optical properties and electron correlation	48
Structural basis of multi-target interactions of Henna Dye Lawsone: an experimental and theoretical evaluation	43
Unearthing the inhibitory potential of phytochemicals from Lawsonia inermis L. and some drugs against dengue virus protein NS1: an in silico	40
Interfacing manganese-based carbonaceous nanocomposites with plasma components: insights on protein interaction, structure and opsonization	40
Insights into dynamic changes in ADC-7 and P99 cephalosporinases using small angle x-ray scattering (SAXS)	39
iHBPs-VWDC: variable-length window-based dynamic connectivity approach for identifying hormone-binding proteins	38
Structural analysis of human ATE1 isoforms and their interactions with Arg-tRNA Arg	37
Genetic polymorphisms in Nrf2 and FoxO1: implications for antioxidant enzyme activity in diabetes	36
Correction	35
In silico designed microtubule-stabilizer drugs against tauopathy in Alzheimer’s disease	35
Correction	34
Oleanolic acid purified from the stem bark of Olax subscorpioidea Oliv. inhibits the function and catalysis of human 17 β -hydroxysteroid	33
Temperature-dependent hydration behavior of aqueous lysine: an approach towards protein binding through dielectric spectroscopy	33
In silico analysis of identified molecules using LC–HR/MS of Cupressus sempervirens L. ethyl acetate fraction against three monkeypox virus targets	32
Accelerating the identification of the allergenic potential of plant proteins using a stacked ensemble-learning framework	32
Deciphering the conformational stability of MazE7 antitoxin in Mycobacterium tuberculosis from molecular dynamics simulation study	31
Phytochemical study of Lantana camara flowers, ecotoxicity, antioxidant, in vitro and in silico acetylcholi	31

In-silico identification of potential peptide inhibitors to disrupt NLRP3 inflammasome complex formation by blocking NLRP3-ASC pyrin-pyrin interactions	31
Comparative analysis of three-pillared and four-pillared synthetic glucose receptor using molecular dynamics simulations: a case study	30
Bioisosteric modification of Linezolid identified the potential M. tuberculosis protein synthesis inhibitors to overcome the myelosuppression and serotonergic toxicity a	30
Evaluation of apigenin-based biflavonoid derivatives as potential therapeutic agents against viral protease (3CLpro) of SARS-CoV-2 via molecular docking, molecular dynamics and quantum mechanics studi	29
Identification of Zika virus NS2B-NS3 protease and NS5 polymerase inhibitors by structure-based virtual screening of FDA-approved drugs	29
Identifying Isoononin and Candidissiol as Rho-associated protein kinase 1 (ROCK1) inhibitors: a combined virtual screening and MD simulation approach	29
Novel tetrakis–phthalocyanines bearing pyrimidine derivative: crystal XRD analysis, enzyme inhibition, molecular docking, and anticancer effects	29
Identification of deleterious nsSNPs in human HGF gene: in silico approach	28
An outlook of docking analysis and structure-activity relationship of pyrimidine-based analogues as EGFR inhibitors against non-small cell lung cancer (NSCLC)	28
Acalabrutinib as a novel hope for the treatment of breast and lung cancer: an in-silico proof of concept	28
Supervised screening of Tecovirimat-like compounds as potential inhibitors for the monkeypox virus E8L protein	28
In silico and NMR studies on pharmaceutical compounds with therapeutic action against Myasthenia Gravis	27
From sleep to cancer to neurodegenerative disease: the crucial role of Hsp70 in maintaining cellular homeostasis and potential therapeutic implications	27
In silico engineering of Trichoderma harzianum acetylesterase for enhanced thermal stability and efficiency	27
A reverse docking approach to explore the anticancer potency of natural compounds by interfering metastasis and angiogenesis	27
Using integrated bioinformatics, network pharmacology and molecular docking to explore the mechanisms underlying the antidepressant effect of celastrol	26
Exploring the novel protein drug target BAG33339.1 of Porphyromonas gingivalis : an integrative subtractive proteomics and structural dynamics study	26
Molecular dynamics simulation of the aggregation and folding mechanism of α-synuclein 47-56 in core peptide fragments induced by α-synuclein pentamer template	26
Biological and molecular approaches of the degradation or decolorization potential of the hypersaline Lake Tuz Bacillus megaterium H2 isolate	26
Molecular dynamics simulations of the SARS-CoV-2 Spike protein and variants of concern: structural evidence for convergent adaptive evolution	25
Switchable tetraplex elements in the heterogeneous nuclear ribonucleoprotein K promoter: micro-environment dictated structural transitions of G/C rich elements	25
Synthesis, spectral characterisation, biocidal investigation, in-silico and molecular docking studies of 4-[(2-chloro-4-methylphenyl)carbamoyl]butanoic acid derived trio	25
Structure-based identification of potential natural compound inhibitors targeting bacterial cytoskeleton protein FtsZ from Acinetobacter baumannii by computational studi	25
Network pharmacology and multitarget analysis of Nigella sativa in the management of diabetes and obesity: a computational study	25
Immunoinformatic approach for designing a multi-epitope vaccine against non-typhoidal salmonellosis using starvation-stress response proteins from Salmonella Oranienburg	24
Structure-based molecular docking and molecular dynamics simulations study for the identification of dipeptidyl peptidase 4 inhibitors in type 2 diabetes	24
Computational structure-guided approach to simulate delamanid and pretomanid binding to mycobacterial F420 redox cycling proteins: identification of key determinants of resistance	24
Targeting two potential sites of SARS-CoV-2 main protease through computational drug repurposing	24
Structural organization of RDGB (retinal degeneration B), a multi-domain lipid transfer protein: a molecular modelling and simulation based approach	24
Evaluating chemotherapeutic potential of soya-isoflavonoids against high penetrance genes in triple-negative breast cancer	24
Computational analysis of structural and functional evaluation of the deleterious missense variants in the human CTLA4 gene	24
Design, dynamic docking, synthesis, and in vitro validation of a novel DNA gyrase B inhibitor	23
Computational investigations into structure and function impact of novel mutations identified in targeted exons from ovarian cancer cell lines	23
The promising impact of Bemcentinib and Repotrectinib on sleep impairment in Alzheimer’s disease	23
Artificial intelligence based virtual screening study for competitive and allosteric inhibitors of the SARS-CoV-2 main protease	23
A simulation-based approach to target Zika virus RNA-dependent RNA polymerase with marine compounds for antiviral development	23
Identification of structural scaffold from interbioscreen (IBS) database to inhibit 3CLpro, PLpro, and RdRp of SARS-CoV-2 using molecular docking and dynamic simulation studies	23
In silico studies for improving target selectivity of anti-malarial dual falcipain inhibitors vis-à-vis human cathepsins	23
Efficient proton shuttle makes SazCA an excellent CO2 hydration enzyme	23
An insight into the binding and inhibition of eye ζ-crystallin by the environmental toxin arsenic: implications in eye diseases	23
A comprehensive examination of ACE2 receptor and prediction of spike glycoprotein and ACE2 interaction based on in silico analysis of ACE2 receptor	23
Structural and functional consequences of non-synonymous SNPs within the LAMA2 protein: a molecular dynamics perspective	22
Comparative homology ofPleurotus ostreatuslaccase enzyme: Swiss model or Modeller?	22
Antitumor activity against human promyelocytic leukemia andin silicostudies of some benzoxazines	22
Interactions between phenolic constituents of Scutellaria salviifolia and key targets associated with inflammation: network pharmacology, molecular docking analysis and in vitro assays	22
Insight into crystal structures and identification of potential styrylthieno[2,3- b ]pyridine-2-carboxamidederivatives against COVID-19 Mpro through structure-guided mod	22
A comprehensive immunoinformatic analysis of chitin deacetylase’s and MP88 for designing multi-epitope vaccines against Cryptococcus neoformans	22
Field and atom-based 3D-QSAR models of chromone (1-benzopyran-4-one) derivatives as MAO inhibitors	22
Molecular dynamics simulations assisted investigation of phytochemicals as potential lead candidates against anti-apoptotic Bcl-B protein	21
Accelerating the discovery of the beyond rule of five compounds that have high affinities toward SARS-CoV-2 spike RBD	21

Comparative molecular docking analysis for analyzing the inhibitory effect of Anakinra and Ustekinumab against IL17F	21
Antioxidative and ROS-dependent apoptotic effects of Cuscuta reflexa Roxb. stem against human lung cancer: network pharmacology and in vitro	21
The anticancer and EGFR-TK/CDK-9 dual inhibitory potentials of new synthetic pyranopyrazole and pyrazolone derivatives: X-ray crystallography, in vitro , and	21
Dual targeting in prostate cancer with phytoconstituents as a potent lead: a computational approach for novel drug discovery	21
Molecular insights of anticancer potential of usnic acid towards cervical cancer target proteins: An in silico validation for novel anti-cancer compound from lichens	21
Computer-aided anti-cancer drug discovery of EGFR protein based on virtual screening of drug bank, ADMET, docking, DFT and molecular dynamic simulation studies	21
Molecular insights to the anti-COVID-19 potential of α-, β- and γ-cyclodextrins	21
Synthesis, structural, characterization, antibacterial and antibiotic modifying activity, ADMET study, molecular docking and dynamics of chalcone ( E )-1-(4-aminophenyl)	20
Whole proteome analysis of MDR Klebsiella pneumoniae to identify mRNA and multiple epitope based vaccine targets against emerging nosocomial and lungs associated infecti	20
In silico screening of dicoumarols as potential Mur B enzyme inhibitors in Mycobacterium tuberculosis : molecular docki	20
Synthesis of 4-hydroxy-L-proline derivatives as new non-classical inhibitors of human carbonic anhydrase II activity: an in vitro study	20
Platinum (II) complex of isopentyl glycine ligand: DNA binding, molecular dynamic, and anticancer activity against breast cancer	20
Dynamics of glycine, diphenylalanine, and tryptophan oligomers: computer simulation in an IR electric field with different forms and polarization	20
Phosphorus–nitrogen compounds. Part 58. Syntheses, structural characterizations and biological activities of 4-fluorobenzyl-spiro(N/O)cyclotriphosphazene derivatives	20
In silico mutagenesis on active site residues of Acinetobacter haemolyticus lipase KV1 for improved binding to polyethylene terephthalate (PET)	20
Computational binding affinity and molecular dynamic characterization of annonaceous acetogenins at nucleotide binding domain (NBD) of multi-drug resistance ATP-binding cassette sub-family B member 1	19
Investigation of the dual role of acyl phloroglucinols as a new hope for antibacterial and anti-SARS-CoV-2 agents employing integrated in vitro and multi-phase in silico approaches	19
Glycosylation and charge distribution orchestrates the conformational ensembles of a biotechnologically promissory phytase in different pHs – a computational study	19
Insilico molecular modelling to identify PDK-1 targeting agents based on its protein–protein docking interaction	19
In silico discovery of potent and selective Janus kinase 3 (JAK3) inhibitors through 3D-QSAR, covalent docking, ADMET analysis, molecular dynamics simulations, and binding free energy of pyrazolopyrim	19
Functional analysis, virtual screening, and molecular dynamics revealed potential novel drug targets and their inhibitors against cardiovascular disease in human	19
AI-enhanced computational discovery of promising ALK5 inhibitors in a ultra-large chemical space library for cardiovascular Disease therapy	19
Exploring the anti-cancer properties of Carissa carandas as a multi-targeted approach against breast cancer	19
Cefoperazone targets D-alanyl-D-alanine carboxypeptidase (DAC) to control Morganella morganii -mediated infection: a subtractive genomic and molecular dynamics approach	19
Development of new benzil-hydrazone derivatives as anticholinesterase inhibitors: synthesis, X-ray analysis, DFT study and in vitro / in silico	18
Exploring potential ofPlasmodiumRUVBL proteins as anti-malarial drug target	18
Normal mode analysis and comparative study of intrinsic dynamics of alcohol oxidase enzymes from GMC protein family	18
Single-walled silicon nanotube as an exceptional candidate to eliminate SARS-CoV-2: a theoretical study	18
A strategy to optimize the peptide-based inhibitors against different mutants of the spike protein of SARS-CoV-2	18
Simulation and practical investigation of carbonic anhydrase stability in an industrial solvent system of methyl diethanolamine for carbon dioxide capture	18
Molecular docking and MD simulations reveal protease inhibitors block the catalytic residues in Prp8 intein of Aspergillus fumigatus: a potential target for antimycotics	18
Laccase catalytic activity shielded by SiO 2 nanostructured materials: an in vitro and in silico approa	18
Binding ability of roxatidine acetate and roxatidine acetate supported chitosan nanoparticles towards bovine serum albumin: characterization, spectroscopic and molecular docking studies	18
Integrated multi-omic data analysis and validation with yeast model show oxidative phosphorylation modulates protein aggregation in amyotrophic lateral sclerosis	18
Effect of hydrophobicity and size of the ligands on the intercalative binding interactions of some metallo-surfactants containing π-conjugated systems with yeast tRNA	18
Characterization of the binding interaction between bovine hemoglobin and riboflavin sodium phosphate: multi-spectroscopic analysis and molecular docking studies	18
Elucidation of furanone as ergosterol pathway inhibitor in Cryptococcus neoformans	18
Deciphering the interaction mechanism of natural actives against larval proteins of Aedes aegypti to identify potential larvicides: a computational biology analysis	18
Permeability of antioxidants through a lipid bilayer model with coarse-grained simulations	18
Computational screening of phytocompounds from C. amboinicus identifies potential inhibitors of influenza A (H3N2) virus by targeting hemagglutinin	18
(2-Cyclohexyl-1-methylpropyl) cyclohexane isolated from garlic extract exhibits antidepressant-like activity: extraction, docking, drug-like properties, molecular dynamics simulations and MM/GBSA stud	18
Electrostatic interactions of enzymes in non-aqueous conditions: insights from molecular dynamics simulations	17
Identifying diseases associated with Post-COVID syndrome through an integrated network biology approach	17
Screening a library of potential competitive inhibitors against bacterial threonyl-tRNA synthetase: DFT calculations	17
Repurposing FDA-approved drugs as HIV-1 integrase inhibitors: an in silico investigation	17
Design and validation of a novel multi-epitopes vaccine against hantavirus	17
3β-Acetoxy-21α-H-hop-22(29)ene, a novel multitargeted phytocompound against SARS-CoV-2: in silico screening	17
Paradoxical effect of Aβ on protein levels of ABCA1 in astrocytes, microglia, and neurons isolated from C57BL/6 mice: an in vitro and in silico study to elucidate the effect of Aβ on ABCA1 in the brai	17
Characterisation and substrate binding modes of exopolygalacturonase PGQ1 from Saccharobesus litoralis	17
Computer-aided drug discovery of c-Abl kinase inhibitors from plant compounds against chronic myeloid leukemia	17
Novel integrated Omics based computational approach for drug repurposing for non-muscle invasive bladder cancer (NMIBC)	17
Homology modeling of human BAP1 and analysis of its binding properties through molecular docking and molecular dynamics simulation	17
Intelligent deep learning-based disease monitoring system in 5G network using multi-disease big data	17
Unraveling the structural aspects of the G-quadruplex in SMO promoter and elucidating its contribution in transcriptional regulation	17
Identification of phytocompounds as potent inhibitors of sodium/glucose cotransporter-2 leading to diabetes treatment	16
Computational design of candidate multi-epitope vaccine against SARS-CoV-2 targeting structural (S and N) and non-structural (NSP3 and NSP12) proteins	16
Identification of potential inhibitors of Fyn-Kinase from bioactive phytochemicals of Berberis lycium for therapeutic targeting of neurodegenerative disease	16
Discovery of a novel inhibitor against urokinase-type plasminogen activator, a potential enzyme with a role in atherosclerotic plaque instability	16
Identification of natural products against enoyl-acyl-carrier-protein reductase in malaria via combined pharmacophore modeling, molecular docking and simulations studies	16
Repurposing of SARS-CoV-2 compounds against Marburg Virus using MD simulation, mm/GBSA, PCA analysis, and free energy landscape	16
In silico analysis of comparative affinity of phytosiderophore and bacillibactin for iron uptake by YSL15 and YSL18 receptors of Oryza sativa	16
Quantitative structure activity relationship studies of androgen receptor binding affinity of endocrine disruptor chemicals with index of ideality of correlation, their molecular docking, molecular dy	16
Isolation and structure elucidation of a steroidal moiety from Withania somnifera and in silico evaluation of antimalarial efficacy against artemisinin resistance Plasmodium falciparu	16
In-vitro antimicrobial activity of AF-DP protein and in-silico approach of cell membrane disruption	16
Investigation for metallic crystals through chemical invariants, QSPR and fuzzy-TOPSIS	16
Analysis of the binding pattern of NIK inhibitors by computational simulation	16
Binding of the commonly used antioxidants (quercetin, resveratrol, and dihydrolipoic acid) to major circulating proteins – spectroscopic and in silico docking and molecu	16
Computational Prediction of 3,5-Diaryl-1H-Pyrazole and spiropyrazolines derivatives as potential acetylcholinesterase inhibitors for alzheimer disease treatment by 3D-QSAR, molecular docking, molecula	16
Uncovering the potential of the anchor site for enhancing Golgi alpha-mannosidase II selectivity using molecular dynamics simulations and free energy calculations	16
Investigating the chemistry of newly synthesized acetamide linker based purines/pyrimidine derivatives towards DNA receptor site using in silico and in vi	16
Assessment of iridoids and their similar structures as antineoplastic drugs by in silico approach	16
Molecular insights into particular mutations impact on Taq polymerase dynamics and structure: a molecular dynamics simulation study	16
Virtual screening and molecular dynamics reveal the potential biochemical impacts of microplastics on human protein targets	16
Molecular dynamics simulation and structural analysis of aquaporin Z from an Antarctic Pseudomonas sp. strain AMS3	16
In silico molecular modeling and simulations of black tea theaflavins revealed theaflavin-3’-gallate as putative liver X receptor-beta agonist	16
Interaction of MnTOEtPyP4 porphyrin with DNA	16
Identification of potential bioactive natural compounds from Indonesian medicinal plants against 3-chymotrypsin-like protease (3CLpro) of SARS-CoV-2: molecular docking, ADME/T, molecular dy	15
Exploring molecular docking with MM-GBSA and molecular dynamics simulation to predict potent inhibitors of cyclooxygenase (COX-2) enzyme from terpenoid-based active principles of Zingib	15
Amalgamation of experimental strategies, computational simulation, and computer-assisted-theoretical analysis to decipher the interaction of newly synthesized plumbagin-indole-3-propionic ester with c	15
Antimicrobial, antibiofilm, docking, DFT and molecular dynamics studies on click-derived isatin-thiosemicarbazone-1,2,3-triazoles	15

Insights into molecular docking and dynamics to reveal therapeutic potential of natural compounds against P53 protein	15
Identification of a potential inhibitor for New Delhi metallo-β-lactamase 1 (NDM-1) from FDA approved chemical library- a drug repurposing approach to combat carbapenem resistance	15
Synthesis, biological evaluation and molecular modeling studies of modulated benzyloxychalcones as potential acetylcholinesterase inhibitors	15
Computational insights into pediatric adenovirus inhibitors: in silico strategies for drug repurposing	15
In silico identification of potential drug-like molecules against G glycoprotein of Nipah virus by molecular docking, DFT studies, and molecular dynamic simulation	15
Integrated gene expression profiling and functional enrichment analyses to discover biomarkers and pathways associated with Guillain-Barré syndrome and autism spectrum disorder to identify new therape	15
Novel tetrazolyl-1,2,3-triazole derivatives as potent antimicrobial targets: design, synthesis and molecular docking techniques	15
SAXS data based glycosylated models of human alpha-1-acid glycorprotein, a key player in health, disease and drug circulation	15
Leveraging immunoinformatics for developing a multi-epitope subunit vaccine against Helicobacter pylori and Fusobacterium nucleatum	15
Discovery of new quinoline and isatine derivatives as potential VEGFR-2 inhibitors: design, synthesis, antiproliferative, docking and MD simulation studies	15
Atomic level and structural understanding of natural ligands inhibiting Helicobacter pylori peptide deformylase through ligand and receptor based screening, SIFT, molecular dynamics and DFT – a	15
Discovery of novel potent drugs for influenza by inhibiting the vital function of neuraminidase via fragment-based drug design (FBDD) and molecular dynamics simulation strategies	15
Characterization of thiamine pyrophosphokinase of vitamin B1 biosynthetic pathway as a drug target of Leishmania donovani	15
Synthesis, antitubercular profile and molecular docking studies of quinazolinone-based pyridine derivatives against drug-resistant tuberculosis	15
In the footsteps of an inhibitor unbinding from the active site of human carbonic anhydrase II	15
Designing dual inhibitors against potential drug targets of Plasmodium falciparum -M17 Leucyl Aminopeptidase and Plasmepsins	15
Genome-wide identification and evolutionary analysis of the FGF gene family in buffalo	15
A new approach used in docking study for predicting the combination drug efficacy in EML4-ALK target of NSCLC	15
Synthesis, characterization, biological activity and computation-based efficacy of cobalt(II) complexes of biphenyl-2-ol against SARS-CoV-2 virus	15
Molecular docking and biological activities of Ni(II), Cu(II) and Co(II) complexes with a new potentially hexadentate polyamine ligand; X-ray crystal structure of the Cu(II) complex	15
Coumarin derivative as a potent drug candidate against triple negative breast cancer targeting the frizzled receptor of wingless-related integration site signaling pathway	15
CircRNA-miRNA-mRNA interactome analysis in endometrial cancer	15
Binding of Mammea A/AA (MA) to calf thymus DNA revealed by the ratiometric absorbance of MA in the UV-visible range molecular dynamic simulations and TD-DFT calculations	15
Revisiting Aspergillus terreus MTCC6324 recombinant alcohol oxidase (rAOx): enhanced in-silico insight into structure, function, and subst	14
In silico investigation of binding propensity of hematoxylin derivative and damnacanthal for their potential inhibitory effect on HIV-1 Vpr from different subtypes	14
A new horizon in the phosphorylated sites of AGA: the structural impact of C163S mutation in aspartylglucosaminuria through molecular dynamics simulation	14
Exploring staphylococcal superantigens to design a potential multi-epitope vaccine against Staphylococcus aureus : an in-silico reverse va	14
Assessment of binding affinity of major bioactive compounds from Momordica charantia , Azadirachta indica , Nelumbo nucifer	14
Effect of osmolytes-TMAO and serine on the binding and stability of 5-fluorouracil with calf thymus DNA (CT-DNA): biophysical insight	14
Pharmacological network study on the effect of 6-gingerol on cervical cancer using computerized databases	14
Synthesis and anxiolytic effect of europium metallic complex containing lapachol [Eu(DBM) 3 . LAP] in adult zebrafish through serotonergic neurotransmission:	14
Comprehensive examination on codon usage bias pattern of the Bovine Ephemeral fever virus	14
Computational identification and exploration of novel FGFR tyrosine kinase inhibitors for the treatment of cholangiocarcinoma	14
Exploring the binding behaviors between nisoldipine and bovine serum albumin as a model protein by the aid of multi-spectroscopic approaches and in silico	14
Integrative analysis of the anti-diabetic inhibitor GW9508 binding to human serum albumin: computational, spectroscopic and ITC insights	14
Multi-spectroscopic and thermodynamic profiles on HSA binding of Cassia fistula leaf based potential antibacterial and anticancer silver nanoparticles	14
In silico evaluation of the inhibitory potential of nucleocapsid inhibitors of SARS-CoV-2: a binding and energetic perspective	14
The multi-protein targeting potential of bioactive syringin in inflammatory diseases: using molecular modelling and in-silico analysis of regulatory elements	14
A computational study of potent series of selective estrogen receptor degraders for breast cancer therapy	14
Function identification and characterization of Oryza sativa ZRT and IRT-like proteins computationally for nutrition and biofortification in rice	14
Identifying bioactive phytoconstituents as C-terminal Src kinase inhibitors: a virtual screening and molecular simulation approach	14
A novel robust inhibitor of papain-like protease (PLpro) as a COVID-19 drug	14
Atom-based 3D-QSAR and DFT analysis of 5‐substituted 2‐acylaminothiazole derivatives as HIV-1 latency-reversing agents	14
Molecular modeling of ARF6 dysregulation caused by mutations in IQSEC2	14
Epitopes mapping for identification of potential cross-reactive peptide against leptospirosis	14
HPV and molecular mimicry in systemic lupus erythematosus and an impact of compiling B-cell epitopes and MHC-class II binding profiles with in silico evidence	14
Revisiting Plasmodium falciparum P-type ATPase 4 in malarial: ADMET, mutation effect, and molecular simulation studies of potential inhibitors	14
Cheminformatics-based discovery of new organoselenium compounds with potential for the treatment of cutaneous and visceral leishmaniasis	13
Effect of antidiabetic drug metformin hydrochloride on micellization behavior of cetylpyridinium bromide in aqueous solution	13
In-silico modeling of the interplay between APOE4, NLRP3, and ACE2-SPIKE complex in neurodegeneration between Alzheimer and SARS-CoV: implications for understanding pathogenesis and	13
Chimgin from Ferula haussknechtii as AChE inhibitor and confirmation of the absolute configuration	13
In silico identification and characterization of small-molecule inhibitors specific to RhoG/Rac1 signaling pathway	13
Disordered regions endow structural flexibility to shell proteins and function towards shell–enzyme interactions in 1,2-propanediol utilization microcompartment	13
Computational prioritization of deleterious human myelin protein zero gene mutations reveals structural disruption and potential myelin dysfunction through dynamic simulations and stability analysis	13
In silico identification of cyclosporin derivatives as potential inhibitors for RdRp of rotavirus by molecular docking and molecular dynamic studies	13
Benzoic acid, 4-hydroxy-, methyl ester from Smilax zeylanica Linn emerges as a potent inhibitor of CD27/CD70 signaling pathway	13
Structural and functional effects of the L84S mutant in the SARS-COV-2 ORF8 dimer based on microsecond molecular dynamics study	13
Integrated virtual screening and MD simulation study to discover potential inhibitors of Lyn-kinase: targeting cancer therapy	13
Identification of potential sclerostin inhibiting flavonoids from Oroxylum indicum : an insilico approach	13
Flavone-C-glycosides from Cassia auriculata L. as possible inhibitors of phosphodiesterase-5 (PDE5): in vitro , molecular docking and mole	13
Molecular dynamics of transferrin receptor binder peptides: unlocking blood-brain barrier for enhanced CNS drug delivery	13
AlteQ: a new complementarity principle-centered method for the evaluation of docking poses	13
In silico scanning of structural and functional deleterious nsSNPs in Arabidopsis thaliana ’s SOG1 protein, using molecular dynamic simulation approac	13
Identification of neo-andrographolide compound targeting NS1 Lys14: an important residue in NS1 activity driving dengue pathogenesis	13
Investigation of photoluminescence and DNA binding properties of benzimidazole compounds containing benzophenone group	13
The dynamics of Escherichia coli FtsZ dimer	13
Quantum biochemistry description of PI3Kα enzyme bound to selective inhibitors	13
Integrating transcriptomics with disease–gene network and identification of EGFR kinase target: inhibitor discovery through virtual screening of natural compounds for brain cancer therapy	13
Insights from the molecular mechanism of pyrazinamide to mutated pyrazinamidase linked to the pncA gene in clinical isolates of Mycobacterium tuberculosis	13
Design, synthesis, molecular modeling, DFT, ADME and biological evaluation studies of some new 1,3,4-oxadiazole linked benzimidazoles as anticancer agents and aromatase inhibitors	13
Insightful t-SNE guided exploration spotlighting Palbociclib and Ribociclib analogues as novel WEE1 kinase inhibitory candidates	13
Pharmacokinetics and drug-likeness of anti-cancer traditional Chinese medicine: molecular docking and molecular dynamics simulation study	13
Investigation of natural compounds as methyltransferase inhibitors against dengue virus: an in silico approach	13
Evaluation of the efficacy of marine natural products against PARP-1/2 proteins in high-grade serous ovarian cancer: insights into MD and SMD simulations	13
Structural basis of the key residue W320 responsible for Hsp90 conformational change	13
Unraveling the gender-specific molecular landscape of lung squamous cell carcinoma progression	13
Computational investigation of potent inhibitors against YsxC: structure-based pharmacophore modeling, molecular docking, molecular dynamics, and binding free energy	13
Structural and functional insights into a novel homozygous missense pathogenic variant in CUL7 identified in consanguineous Pakistani family	13
Evaluation of the inhibitory potency of anti-dengue phytocompounds against DENV-2 NS2B-NS3 protease: virtual screening, ADMET profiling and molecular dynamics simulation investigations	13
Structure based virtual screening and discovery of novel inhibitors against FabD protein of Mycobacterium tuberculosis	13
Network pharmacology and molecular docking approach to predict the oral and topical therapeutic mechanisms of Panax ginseng ’s active compounds on atopic dermatitis	13
A network pharmacology, molecular docking and in vitro investigation of Picrorhiza kurroa extract for the treatment of diabetic nephropath	13
Purification of ursolic acid and β-sitosterol from endophytic Alternaria alternata for their alpha-amylase inhibitory activity	13
Synthesis, molecular docking, and molecular dynamic simulation studies of new 1,3,4-thiadiazole derivatives as potential apoptosis inducers in A549 lung cancer cell line	13
Drug design of new therapeutic agents: molecular docking, molecular dynamics simulation, DFT and POM analyses of new Schiff base ligands and impact of substituents on bioactivity of their potential an	13
In silico strategies to recognize pharmacological constraints contrary to COX-2 and 5-LOX	13
Activation segment of protein kinases: classification based on multidimensional analysis	13
‘Unlocking the potential of cefuroxime axetil metal complexes: a multifaceted approach to discovering β -glucosidase inhibitors through MD simulations, POM analyses, and	12
Structural insight to human Retinoid X receptor alpha-Thyroid hormone receptor beta heterodimer by molecular modelling and MD-simulation studies: role of conserved water molecules	12
Conformational preferences of triantennary and tetraantennary hybrid N-glycans in aqueous solution: Insights from 20 μs long atomistic molecular dynamic simulations	12
Insights into the selective mechanism of PDE2/9a inhibitors from silico aspects	12
Network pharmacology and bioinformatics based investigation of Phyllanthus fraternus : herb-drug interaction study	12
Multistate B- to A- transition in protein-DNA Binding – How well is it described by current AMBER force fields?	12
Screening of potential inhibitors of Leishmania major N-myristoyltransferase from Azadirachta indica phytochemicals for leishmaniasis drug	12
Identification of novel inhibitors of cancer target telomerase using a dual structure-based pharmacophore approach to virtually screen libraries, molecular docking and validation by molecular dynamics	12