Journal of Biomolecular Structure & Dynamics

Article	Citations
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	82
Structural and functional characterization of RNA dependent RNA polymerase of Macrobrachium rosenbergii nodavirus (MnRdRp)	79
Discovery of potential phytochemicals as inhibitors of TcdB, a major virulence factors of Clostridioides difficile	60
Physiological models to study the effect of molecular crowding on multi-drug bound proteins: insights from SARS-CoV-2 main protease	60
Structure-based identification of potential natural compound inhibitors targeting bacterial cytoskeleton protein FtsZ from Acinetobacter baumannii by computational studi	55
Switchable tetraplex elements in the heterogeneous nuclear ribonucleoprotein K promoter: micro-environment dictated structural transitions of G/C rich elements	52
Platinum (II) complex of isopentyl glycine ligand: DNA binding, molecular dynamic, and anticancer activity against breast cancer	47
Phytochemical study of Lantana camara flowers, ecotoxicity, antioxidant, in vitro and in silico acetylcholi	44
Interfacing manganese-based carbonaceous nanocomposites with plasma components: insights on protein interaction, structure and opsonization	44
iHBPs-VWDC: variable-length window-based dynamic connectivity approach for identifying hormone-binding proteins	43
Genetic polymorphisms in Nrf2 and FoxO1: implications for antioxidant enzyme activity in diabetes	43
Insights into dynamic changes in ADC-7 and P99 cephalosporinases using small angle x-ray scattering (SAXS)	43
Structural analysis of human ATE1 isoforms and their interactions with Arg-tRNA Arg	43
In silico designed microtubule-stabilizer drugs against tauopathy in Alzheimer’s disease	41
Correction	40
Correction	39
Network pharmacology and multitarget analysis of Nigella sativa in the management of diabetes and obesity: a computational study	38
Identifying Isoononin and Candidissiol as Rho-associated protein kinase 1 (ROCK1) inhibitors: a combined virtual screening and MD simulation approach	36
Deciphering the conformational stability of MazE7 antitoxin in Mycobacterium tuberculosis from molecular dynamics simulation study	35
Crystallographic mining driven computer-guided approach to identify the ASK1 inhibitor likely to perturb the catalytic region	34
Temperature-dependent hydration behavior of aqueous lysine: an approach towards protein binding through dielectric spectroscopy	34
Harnessing allosteric inhibition: prioritizing LIMK2 inhibitors for targeted cancer therapy through pharmacophore-based virtual screening and essential molecular dynamics	34
Molecular insights to the anti-COVID-19 potential of α-, β- and γ-cyclodextrins	34
Structure-based molecular docking and molecular dynamics simulations study for the identification of dipeptidyl peptidase 4 inhibitors in type 2 diabetes	34
Antioxidative and ROS-dependent apoptotic effects of Cuscuta reflexa Roxb. stem against human lung cancer: network pharmacology and in vitro	33

A comprehensive immunoinformatic analysis of chitin deacetylase’s and MP88 for designing multi-epitope vaccines against Cryptococcus neoformans	33
Evaluating chemotherapeutic potential of soya-isoflavonoids against high penetrance genes in triple-negative breast cancer	33
Toxicity of anthraquinone derivatives in relation to non-linear optical properties and electron correlation	32
Molecular insights of anticancer potential of usnic acid towards cervical cancer target proteins: An in silico validation for novel anti-cancer compound from lichens	32
Unearthing the inhibitory potential of phytochemicals from Lawsonia inermis L. and some drugs against dengue virus protein NS1: an in silico	31
In-silico identification of potential peptide inhibitors to disrupt NLRP3 inflammasome complex formation by blocking NLRP3-ASC pyrin-pyrin interactions	31
Structural basis of multi-target interactions of Henna Dye Lawsone: an experimental and theoretical evaluation	31
In silico screening of dicoumarols as potential Mur B enzyme inhibitors in Mycobacterium tuberculosis : molecular docki	31
Rutaretin1′-(6″-sinapoylglucoside): promising inhibitor of COVID 19 mpro catalytic dyad from the leaves of Pittosporum dasycaulon miq (Pittosporaceae)	31
Whole proteome analysis of MDR Klebsiella pneumoniae to identify mRNA and multiple epitope based vaccine targets against emerging nosocomial and lungs associated infecti	29
Immunoinformatics-driven approach for development of potential multi-epitope vaccine against the secreted protein FlaC of Campylobacter jejuni	29
Targeting two potential sites of SARS-CoV-2 main protease through computational drug repurposing	28
Identification of potent inhibitors targeting Tribolium castaneum GSTe2 via structure-based screening and molecular dynamics simulation	27
Biological and molecular approaches of the degradation or decolorization potential of the hypersaline Lake Tuz Bacillus megaterium H2 isolate	27
Field and atom-based 3D-QSAR models of chromone (1-benzopyran-4-one) derivatives as MAO inhibitors	26
The promising impact of Bemcentinib and Repotrectinib on sleep impairment in Alzheimer’s disease	26
Structural and functional consequences of non-synonymous SNPs within the LAMA2 protein: a molecular dynamics perspective	25
Supervised screening of Tecovirimat-like compounds as potential inhibitors for the monkeypox virus E8L protein	25
Molecular dynamics simulations assisted investigation of phytochemicals as potential lead candidates against anti-apoptotic Bcl-B protein	25
Structural organization of RDGB (retinal degeneration B), a multi-domain lipid transfer protein: a molecular modelling and simulation based approach	25
Accelerating the identification of the allergenic potential of plant proteins using a stacked ensemble-learning framework	24
Computational structure-guided approach to simulate delamanid and pretomanid binding to mycobacterial F420 redox cycling proteins: identification of key determinants of resistance	24
Immunoinformatic approach for designing a multi-epitope vaccine against non-typhoidal salmonellosis using starvation-stress response proteins from Salmonella Oranienburg	24
Structural and molecular investigation of the impact of S30L and D88N substitutions in G9R protein on coupling with E4R from Monkeypox virus (MPXV)	24
Synthesis of 4-hydroxy-L-proline derivatives as new non-classical inhibitors of human carbonic anhydrase II activity: an in vitro study	24
Artificial intelligence based virtual screening study for competitive and allosteric inhibitors of the SARS-CoV-2 main protease	23
Computational analysis of structural and functional evaluation of the deleterious missense variants in the human CTLA4 gene	23
Efficient proton shuttle makes SazCA an excellent CO2 hydration enzyme	23
Computational investigations into structure and function impact of novel mutations identified in targeted exons from ovarian cancer cell lines	23
Drug repositioning to propose alternative modulators for glucocorticoid receptor through structure-based virtual screening	23
XRD/DFT, Hirshfeld surface analysis and molecular modelling simulations for unfolding reactivity of newly synthesized vanillin derivatives: excellent optical, NLO and protein binding efficiency	23
Molecular dynamics simulations of the SARS-CoV-2 Spike protein and variants of concern: structural evidence for convergent adaptive evolution	23
Interactions between phenolic constituents of Scutellaria salviifolia and key targets associated with inflammation: network pharmacology, molecular docking analysis and in vitro assays	23
Synthesis, structural, characterization, antibacterial and antibiotic modifying activity, ADMET study, molecular docking and dynamics of chalcone ( E )-1-(4-aminophenyl)	23
Accelerating the discovery of the beyond rule of five compounds that have high affinities toward SARS-CoV-2 spike RBD	23
Antitumor activity against human promyelocytic leukemia andin silicostudies of some benzoxazines	22
In silico studies for improving target selectivity of anti-malarial dual falcipain inhibitors vis-à-vis human cathepsins	22
Oleanolic acid purified from the stem bark of Olax subscorpioidea Oliv. inhibits the function and catalysis of human 17 β -hydroxysteroid	22
In silico mutagenesis on active site residues of Acinetobacter haemolyticus lipase KV1 for improved binding to polyethylene terephthalate (PET)	22
A simulation-based approach to target Zika virus RNA-dependent RNA polymerase with marine compounds for antiviral development	22
Design, dynamic docking, synthesis, and in vitro validation of a novel DNA gyrase B inhibitor	22
An insight into the binding and inhibition of eye ζ-crystallin by the environmental toxin arsenic: implications in eye diseases	22
Identification of Zika virus NS2B-NS3 protease and NS5 polymerase inhibitors by structure-based virtual screening of FDA-approved drugs	21
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	21
Acalabrutinib as a novel hope for the treatment of breast and lung cancer: an in-silico proof of concept	21
Identification of deleterious nsSNPs in human HGF gene: in silico approach	21
A reverse docking approach to explore the anticancer potency of natural compounds by interfering metastasis and angiogenesis	21
A comprehensive examination of ACE2 receptor and prediction of spike glycoprotein and ACE2 interaction based on in silico analysis of ACE2 receptor	21
Bioisosteric modification of Linezolid identified the potential M. tuberculosis protein synthesis inhibitors to overcome the myelosuppression and serotonergic toxicity a	20
Dual targeting in prostate cancer with phytoconstituents as a potent lead: a computational approach for novel drug discovery	20

An outlook of docking analysis and structure-activity relationship of pyrimidine-based analogues as EGFR inhibitors against non-small cell lung cancer (NSCLC)	20
Insight into crystal structures and identification of potential styrylthieno[2,3- b ]pyridine-2-carboxamidederivatives against COVID-19 Mpro through structure-guided mod	20
Quantitative structure-activity relationships, molecular docking and molecular dynamics simulations reveal drug repurposing candidates as potent SARS-CoV-2 main protease inhibitors	20
Synthesis, spectral characterisation, biocidal investigation, in-silico and molecular docking studies of 4-[(2-chloro-4-methylphenyl)carbamoyl]butanoic acid derived trio	20
Computer-aided anti-cancer drug discovery of EGFR protein based on virtual screening of drug bank, ADMET, docking, DFT and molecular dynamic simulation studies	20
From sleep to cancer to neurodegenerative disease: the crucial role of Hsp70 in maintaining cellular homeostasis and potential therapeutic implications	20
In silico analysis of identified molecules using LC–HR/MS of Cupressus sempervirens L. ethyl acetate fraction against three monkeypox virus targets	20
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	19
Molecular docking and MD simulations reveal protease inhibitors block the catalytic residues in Prp8 intein of Aspergillus fumigatus: a potential target for antimycotics	19
Phosphorus–nitrogen compounds. Part 58. Syntheses, structural characterizations and biological activities of 4-fluorobenzyl-spiro(N/O)cyclotriphosphazene derivatives	19
Uncovering the potential of the anchor site for enhancing Golgi alpha-mannosidase II selectivity using molecular dynamics simulations and free energy calculations	19
Exploring the anti-cancer properties of Carissa carandas as a multi-targeted approach against breast cancer	19
Dynamics of glycine, diphenylalanine, and tryptophan oligomers: computer simulation in an IR electric field with different forms and polarization	19
The anticancer and EGFR-TK/CDK-9 dual inhibitory potentials of new synthetic pyranopyrazole and pyrazolone derivatives: X-ray crystallography, in vitro , and	19
Comparative homology ofPleurotus ostreatuslaccase enzyme: Swiss model or Modeller?	19
Simulation and practical investigation of carbonic anhydrase stability in an industrial solvent system of methyl diethanolamine for carbon dioxide capture	19
3β-Acetoxy-21α-H-hop-22(29)ene, a novel multitargeted phytocompound against SARS-CoV-2: in silico screening	19
Novel tetrakis–phthalocyanines bearing pyrimidine derivative: crystal XRD analysis, enzyme inhibition, molecular docking, and anticancer effects	19
Comparative molecular docking analysis for analyzing the inhibitory effect of Anakinra and Ustekinumab against IL17F	19
Homology modeling of human BAP1 and analysis of its binding properties through molecular docking and molecular dynamics simulation	18
In silico identification of potential drug-like molecules against G glycoprotein of Nipah virus by molecular docking, DFT studies, and molecular dynamic simulation	18
Binding of the commonly used antioxidants (quercetin, resveratrol, and dihydrolipoic acid) to major circulating proteins – spectroscopic and in silico docking and molecu	18
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	18
Repurposing FDA-approved drugs as HIV-1 integrase inhibitors: an in silico investigation	18
Development of new benzil-hydrazone derivatives as anticholinesterase inhibitors: synthesis, X-ray analysis, DFT study and in vitro / in silico	18
Electrostatic interactions of enzymes in non-aqueous conditions: insights from molecular dynamics simulations	18
In silico analysis of comparative affinity of phytosiderophore and bacillibactin for iron uptake by YSL15 and YSL18 receptors of Oryza sativa	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
Screening a library of potential competitive inhibitors against bacterial threonyl-tRNA synthetase: DFT calculations	18
Isolation and structure elucidation of a steroidal moiety from Withania somnifera and in silico evaluation of antimalarial efficacy against artemisinin resistance Plasmodium falciparu	18
In the footsteps of an inhibitor unbinding from the active site of human carbonic anhydrase II	18
Characterization of the binding interaction between bovine hemoglobin and riboflavin sodium phosphate: multi-spectroscopic analysis and molecular docking studies	18
CircRNA-miRNA-mRNA interactome analysis in endometrial cancer	18
Interaction of MnTOEtPyP4 porphyrin with DNA	18
Identification of potential inhibitors of Fyn-Kinase from bioactive phytochemicals of Berberis lycium for therapeutic targeting of neurodegenerative disease	18
Characterisation and substrate binding modes of exopolygalacturonase PGQ1 from Saccharobesus litoralis	18
Unraveling the structural aspects of the G-quadruplex in SMO promoter and elucidating its contribution in transcriptional regulation	18
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	18
Novel integrated Omics based computational approach for drug repurposing for non-muscle invasive bladder cancer (NMIBC)	18
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	17
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	17
Novel tetrazolyl-1,2,3-triazole derivatives as potent antimicrobial targets: design, synthesis and molecular docking techniques	17
Deciphering the interaction mechanism of natural actives against larval proteins of Aedes aegypti to identify potential larvicides: a computational biology analysis	17
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	17
Molecular dynamics simulation and structural analysis of aquaporin Z from an Antarctic Pseudomonas sp. strain AMS3	17
Computational screening of phytocompounds from C. amboinicus identifies potential inhibitors of influenza A (H3N2) virus by targeting hemagglutinin	17
Intelligent deep learning-based disease monitoring system in 5G network using multi-disease big data	17
Discovery of a novel inhibitor against urokinase-type plasminogen activator, a potential enzyme with a role in atherosclerotic plaque instability	17
Normal mode analysis and comparative study of intrinsic dynamics of alcohol oxidase enzymes from GMC protein family	17
Characterization of thiamine pyrophosphokinase of vitamin B1 biosynthetic pathway as a drug target of Leishmania donovani	17
Insilico molecular modelling to identify PDK-1 targeting agents based on its protein–protein docking interaction	17
Identifying diseases associated with Post-COVID syndrome through an integrated network biology approach	17
Comparative genomics ofBordetella pertussisand prediction of new vaccines and drug targets	17
Binding ability of roxatidine acetate and roxatidine acetate supported chitosan nanoparticles towards bovine serum albumin: characterization, spectroscopic and molecular docking studies	17
Single-walled silicon nanotube as an exceptional candidate to eliminate SARS-CoV-2: a theoretical study	16
A strategy to optimize the peptide-based inhibitors against different mutants of the spike protein of SARS-CoV-2	16
In silico molecular modeling and simulations of black tea theaflavins revealed theaflavin-3’-gallate as putative liver X receptor-beta agonist	16
Integrated multi-omic data analysis and validation with yeast model show oxidative phosphorylation modulates protein aggregation in amyotrophic lateral sclerosis	16
Computational insights into pediatric adenovirus inhibitors: in silico strategies for drug repurposing	16
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	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	16
Repurposing of SARS-CoV-2 compounds against Marburg Virus using MD simulation, mm/GBSA, PCA analysis, and free energy landscape	16
Permeability of antioxidants through a lipid bilayer model with coarse-grained simulations	16
Assessment of iridoids and their similar structures as antineoplastic drugs by in silico approach	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
Development of homology model, docking protocol and Machine-Learning based scoring functions for identification of Equus caballus’s butyrylcholinesterase inhibitors	16
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	15
Analysis of the binding pattern of NIK inhibitors by computational simulation	15
Computational study of DMPC liposomes loaded with the N-(2-Hydroxyphenyl)-2-propylpentanamide (HO-AAVPA) and determination of its antiproliferative activity in vitro in NIH-3T3 cells	15
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	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
Synthesis, characterization, biological activity and computation-based efficacy of cobalt(II) complexes of biphenyl-2-ol against SARS-CoV-2 virus	15
Computer-aided drug discovery of c-Abl kinase inhibitors from plant compounds against chronic myeloid leukemia	15
Integrated docking and enhanced sampling-based selection of repurposing drugs for SARS-CoV-2 by targeting host dependent factors	15
Functional analysis, virtual screening, and molecular dynamics revealed potential novel drug targets and their inhibitors against cardiovascular disease in human	15
Elucidation of furanone as ergosterol pathway inhibitor in Cryptococcus neoformans	15
Laccase catalytic activity shielded by SiO 2 nanostructured materials: an in vitro and in silico approa	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
In silico analysis of glycosylation pattern in 5th-6threpeat sequence of reelin glycoprotein	15
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	15

Cefoperazone targets D-alanyl-D-alanine carboxypeptidase (DAC) to control Morganella morganii -mediated infection: a subtractive genomic and molecular dynamics approach	15
Exploring potential ofPlasmodiumRUVBL proteins as anti-malarial drug target	15
Identification of natural products against enoyl-acyl-carrier-protein reductase in malaria via combined pharmacophore modeling, molecular docking and simulations studies	15
Glycosylation and charge distribution orchestrates the conformational ensembles of a biotechnologically promissory phytase in different pHs – a computational study	15
Designing dual inhibitors against potential drug targets of Plasmodium falciparum -M17 Leucyl Aminopeptidase and Plasmepsins	14
Synthesis and computational insights of flavone derivatives as potential estrogen receptor alpha (ER-α) antagonist	14
In-silico development of multi-epitope subunit vaccine against lymphatic filariasis	14
Design and validation of a novel multi-epitopes vaccine against hantavirus	14
Atom-based 3D-QSAR and DFT analysis of 5‐substituted 2‐acylaminothiazole derivatives as HIV-1 latency-reversing agents	14
Synthesis, antitubercular profile and molecular docking studies of quinazolinone-based pyridine derivatives against drug-resistant tuberculosis	14
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	14
Discovery of new quinoline and isatine derivatives as potential VEGFR-2 inhibitors: design, synthesis, antiproliferative, docking and MD simulation studies	14
Molecular docking and simulation studies of flavonoid compounds against PBP-2a of methicillin‐resistant Staphylococcus aureus	14
Antimicrobial, antibiofilm, docking, DFT and molecular dynamics studies on click-derived isatin-thiosemicarbazone-1,2,3-triazoles	14
Insights into molecular docking and dynamics to reveal therapeutic potential of natural compounds against P53 protein	14
Identification of potential sclerostin inhibiting flavonoids from Oroxylum indicum : an insilico approach	14
The dynamics of Escherichia coli FtsZ dimer	14
Synthesis, biological evaluation and molecular modeling studies of modulated benzyloxychalcones as potential acetylcholinesterase inhibitors	14
Structural basis of the key residue W320 responsible for Hsp90 conformational change	14
Identification of phytocompounds as potent inhibitors of sodium/glucose cotransporter-2 leading to diabetes treatment	14
Combretum lanceolatumextract reverses anxiety and seizure behavior in adult zebrafish through GABAergic neurotransmission: anin vivo and in silicostudy	14
Effect of hydrophobicity and size of the ligands on the intercalative binding interactions of some metallo-surfactants containing π-conjugated systems with yeast tRNA	14
A new approach used in docking study for predicting the combination drug efficacy in EML4-ALK target of NSCLC	14
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	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
In-vitro antimicrobial activity of AF-DP protein and in-silico approach of cell membrane disruption	14
AlteQ: a new complementarity principle-centered method for the evaluation of docking poses	14
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	14
AI-enhanced computational discovery of promising ALK5 inhibitors in a ultra-large chemical space library for cardiovascular Disease therapy	14
Investigation for metallic crystals through chemical invariants, QSPR and fuzzy-TOPSIS	14
Epitopes mapping for identification of potential cross-reactive peptide against leptospirosis	13
Identifying bioactive phytoconstituents as C-terminal Src kinase inhibitors: a virtual screening and molecular simulation approach	13
Exploring staphylococcal superantigens to design a potential multi-epitope vaccine against Staphylococcus aureus : an in-silico reverse va	13
Structural and functional effects of the L84S mutant in the SARS-COV-2 ORF8 dimer based on microsecond molecular dynamics study	13
Disordered regions endow structural flexibility to shell proteins and function towards shell–enzyme interactions in 1,2-propanediol utilization microcompartment	13
Comprehensive examination on codon usage bias pattern of the Bovine Ephemeral fever virus	13
Molecular modeling of potent novel sulfonamide derivatives as non-peptide small molecule anti-COVID 19 agents	13
Quantum biochemistry description of PI3Kα enzyme bound to selective inhibitors	13
The multi-protein targeting potential of bioactive syringin in inflammatory diseases: using molecular modelling and in-silico analysis of regulatory elements	13
Investigation of photoluminescence and DNA binding properties of benzimidazole compounds containing benzophenone group	13
In silico identification of cyclosporin derivatives as potential inhibitors for RdRp of rotavirus by molecular docking and molecular dynamic studies	13
Potential inhibitors for FKBP51: an in silico study using virtual screening, molecular docking and molecular dynamics simulation	13
Designing potent inhibitors against the multidrug resistance P-glycoprotein	13
Elucidating the role of N440K mutation in SARS-CoV-2 spike – ACE-2 binding affinity and COVID-19 severity by virtual screening, molecular docking and dynamics approach	13
In silico identification and characterization of small-molecule inhibitors specific to RhoG/Rac1 signaling pathway	13
A new horizon in the phosphorylated sites of AGA: the structural impact of C163S mutation in aspartylglucosaminuria through molecular dynamics simulation	13
In silico evaluation of the inhibitory potential of nucleocapsid inhibitors of SARS-CoV-2: a binding and energetic perspective	13
Function identification and characterization of Oryza sativa ZRT and IRT-like proteins computationally for nutrition and biofortification in rice	13
Structure based virtual screening and discovery of novel inhibitors against FabD protein of Mycobacterium tuberculosis	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
A novel robust inhibitor of papain-like protease (PLpro) as a COVID-19 drug	13
Unraveling the gender-specific molecular landscape of lung squamous cell carcinoma progression	13
Multi-spectroscopic and thermodynamic profiles on HSA binding of Cassia fistula leaf based potential antibacterial and anticancer silver nanoparticles	13
Assessment of binding affinity of major bioactive compounds from Momordica charantia , Azadirachta indica , Nelumbo nucifer	13
In silico investigation of binding propensity of hematoxylin derivative and damnacanthal for their potential inhibitory effect on HIV-1 Vpr from different subtypes	13
Flavone-C-glycosides from Cassia auriculata L. as possible inhibitors of phosphodiesterase-5 (PDE5): in vitro , molecular docking and mole	13
Periplaneta americanaL.a potential source of traditional medicine: chemometric analysis,in vitroandin silicostudy	13
A computational study of potent series of selective estrogen receptor degraders for breast cancer therapy	13
Revisiting Aspergillus terreus MTCC6324 recombinant alcohol oxidase (rAOx): enhanced in-silico insight into structure, function, and subst	13
Pharmacological network study on the effect of 6-gingerol on cervical cancer using computerized databases	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
Design, synthesis, molecular docking, molecular dynamic simulation, and MMGBSA analysis of 7-O-substituted 5-hydroxy flavone derivatives	13
Insights of ligand binding in modeled h5-HT1A receptor: homology modeling, docking, MM-GBSA, screening and molecular dynamics	13
Structural and functional insights into a novel homozygous missense pathogenic variant in CUL7 identified in consanguineous Pakistani family	13
Network pharmacology and molecular docking approach to predict the oral and topical therapeutic mechanisms of Panax ginseng ’s active compounds on atopic dermatitis	12
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	12
Molecular modeling of ARF6 dysregulation caused by mutations in IQSEC2	12
Chimgin from Ferula haussknechtii as AChE inhibitor and confirmation of the absolute configuration	12
Activation segment of protein kinases: classification based on multidimensional analysis	12
Investigation of natural compounds as methyltransferase inhibitors against dengue virus: an in silico approach	12
In silico strategies to recognize pharmacological constraints contrary to COX-2 and 5-LOX	12
Synthesis, structural characterizations and in vitro cytotoxic activities of new sulfonamide-based Schiff base derivatives	12
Synthesis, characterisation, DNA binding, acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) activities and molecular docking studies of metal(II) complexes with 1,10-phenanthroline scaffol	12
Insightful t-SNE guided exploration spotlighting Palbociclib and Ribociclib analogues as novel WEE1 kinase inhibitory candidates	12
Integrated virtual screening and MD simulation study to discover potential inhibitors of Lyn-kinase: targeting cancer therapy	12
Cheminformatics-based discovery of new organoselenium compounds with potential for the treatment of cutaneous and visceral leishmaniasis	12
Green synthesis, antibacterial and antifungal evaluation of new thiazolidine-2,4-dione derivatives: molecular dynamic simulation, POM study and identification of antitumor pharmacophore sites	12
Benzoic acid, 4-hydroxy-, methyl ester from Smilax zeylanica Linn emerges as a potent inhibitor of CD27/CD70 signaling pathway	12
Electric field-induced conformational dynamics of CA9: a potential biomarker for glioblastoma multiforme	12
Systems biology approach delineates critical pathways associated with disease progression in rheumatoid arthritis	12
Pharmacokinetics and drug-likeness of anti-cancer traditional Chinese medicine: molecular docking and molecular dynamics simulation study	12
Amino acids and glycine derivatives differently affect refolding of mesophilic and thermophilic like α-amylases: implications in protein refolding and aggregation	12
Investigation of interaction between dexamethasone/pheniramine and trypsin by fluorescence, UV–vis, CD, and molecular docking	12
In vitro and in silico exploration of newly synthesized triazolyl- isonicotinohydrazides as potent antitubercular agents	12
Synthesis and anxiolytic effect of europium metallic complex containing lapachol [Eu(DBM) 3 . LAP] in adult zebrafish through serotonergic neurotransmission:	12
Computational investigation of potent inhibitors against YsxC: structure-based pharmacophore modeling, molecular docking, molecular dynamics, and binding free energy	12
Exploring the interaction mechanism between potential inhibitor and multi-target Mur enzymes of mycobacterium tuberculosis using molecular docking, molecular dynamics simulation, principal component a	12
A network pharmacology, molecular docking and in vitro investigation of Picrorhiza kurroa extract for the treatment of diabetic nephropath	12
Molecular dynamics of transferrin receptor binder peptides: unlocking blood-brain barrier for enhanced CNS drug delivery	12
Purification of ursolic acid and β-sitosterol from endophytic Alternaria alternata for their alpha-amylase inhibitory activity	12
Genome-wide identification and evolutionary analysis of the FGF gene family in buffalo	12
In-silico studies of Brassica oleracea active compounds and their role in thyroid peroxidase activity	12
Identification of novel inhibitors of tetranectin–plasminogen interaction to suppress breast cancer invasion: an integrated computational and cell-based investigation	12
Investigation of Bucillamine as anti-COVID-19 drug: DFT study, molecular docking, molecular dynamic simulation and ADMET analysis	12