Journal of Biomolecular Structure & Dynamics

Article	Citations
Comparative anti-Diabetic potential of phytocompounds from Dr. Duke's phytochemical and ethnobotanical database and standard antidiabetic drugs against diabetes hyperglycemic target proteins: an	76
Synthesis, structural, characterization, antibacterial and antibiotic modifying activity, ADMET study, molecular docking and dynamics of chalcone ( E )-1-(4-aminophenyl)	72
In vitro and in silico binding studies of phytochemical isochroman with calf thymus DNA using multi-spectroscopic and computational modelling techniques	72
Self-assembly of soybean peroxidase nanohybrid for activity enhancement and dye decolorization: experimental and computational studies	59
Comparative molecular docking analysis for analyzing the inhibitory effect of Anakinra and Ustekinumab against IL17F	52
Parallel actin monomers in the 8S complex of actin–INF2	51
In-silico discovery of inhibitors against human papillomavirus E1 protein	49
Unearthing the inhibitory potential of phytochemicals from Lawsonia inermis L. and some drugs against dengue virus protein NS1: an in silico	47
Molecular docking, molecular dynamics simulation, and MM/PBSA analysis of ginger phytocompounds as a potential inhibitor of AcrB for treating multidrug-resistant Klebsiella pneumoniae	45
Multistage in silico approach to identify novel quinoline derivatives as potential c-kit kinase inhibitors	42
Genetic variants and haplotype structures of miRNA host genes in cancer and obesity	41
An energy-aware heart disease prediction system using ESMO and optimal deep learning model for healthcare monitoring in IoT	40
XRD/DFT, Hirshfeld surface analysis and molecular modelling simulations for unfolding reactivity of newly synthesized vanillin derivatives: excellent optical, NLO and protein binding efficiency	39
Unveiling fructose and glucose binding to human serum albumin: fluorescence measurements and docking, molecular dynamics and quantum biochemistry computations	39
Deep learning-based design and screening of benzimidazole-pyrazine derivatives as adenosine A 2B receptor antagonists	38
Investigating the role of functional mutations in leucine binding to Sestrin2 in aging and age-associated degenerative pathologies using structural and molecular simulation approaches	37
Immunoinformatics-driven approach for development of potential multi-epitope vaccine against the secreted protein FlaC of Campylobacter jejuni	37
MERS virus spike protein HTL-epitopes selection and multi-epitope vaccine design using computational biology	36
In silico approaches to develop new phenyl-pyrimidines as glycogen synthase kinase 3 (GSK-3) inhibitors with halogen-bonding capabilities: 3D-QSAR CoMFA/CoMSIA, molecular docking and molecular dynamic	36
Synthesis, crystal structure, cytotoxicity, in-detail experimental and computational CT-DNA interaction studies of 2-picolinate Pd(II) and Pt(II) complexes	33
Integrative transcriptome analysis of triple negative breast cancer profiles for identification of druggable targets	33
Phycocyanobilin is a new binding partner of human alpha-2-macroglobulin that protects the protein against oxidative stress	33
A ‘deep dive’ into the SARS-Cov-2 polymerase assembly: identifying novel allosteric sites and analyzing the hydrogen bond networks and correlated dynamics	33
In silico identification of Corylifol C as a potential natural inhibitor of BfrB-Bfd interaction in Pseudomonas aeruginosa	32
Therapeutic efficacy of α-lactalbumin coated oleic acid based liposomes against colorectal carcinoma in Caco-2 cells and DMH-treated albino rats	32

The potential of some functional group compounds substituted 8-Manzamine A as RSK1 inhibitors: molecular docking and molecular dynamics simulations	32
Solvent-mediated dynamics of diphtheria toxin and NAD interaction	32
Computational investigations into structure and function impact of novel mutations identified in targeted exons from ovarian cancer cell lines	32
Computational investigation on the conformational dynamics of C-terminal truncated α-synuclein bound to membrane	31
Comparative analysis of ACE2 mutations and their impact on SARS-CoV-2 susceptibility within diverse ethnic groups	31
Structural basis of multi-target interactions of Henna Dye Lawsone: an experimental and theoretical evaluation	29
Barosmin against postprandial hyperglycemia: outputs from computational prediction to functional responses in vitro	28
Spectroscopic, molecular docking and dynamic simulation studies of binding between the new anticancer agent olmutinib and human serum albumin	28
Discovery of potential phytochemicals as inhibitors of TcdB, a major virulence factors of Clostridioides difficile	28
Prediction of novel and potent inhibitors of lanosterol 14-α demethylase	27
Effect of local anesthetic drug procaine hydrochloride on the conformational stability of bovine hemoglobin: Multi-spectroscopic and computational approaches	27
Preparation of nanoformulation of 5-fluorouracil to improve anticancer efficacy: integrated spectroscopic, docking, and MD simulation approaches	27
Computational discovery of small drug-like compounds as potential inhibitors of PD-1/PD-L1 interactions	26
Antimalarial potential, LC–MS secondary metabolite profiling and computational studies of Zingiber officinale	26
Insight into crystal structures and identification of potential styrylthieno[2,3- b ]pyridine-2-carboxamidederivatives against COVID-19 Mpro through structure-guided mod	26
Identification of Zika virus NS2B-NS3 protease and NS5 polymerase inhibitors by structure-based virtual screening of FDA-approved drugs	26
Association study of leptin receptor polymorphisms in women with obesity and their impact on protein domains: a case-control study and in silico analyses	25
Discovery of anti-colon cancer agents targeting wild-type and mutant p53 using computer-aided drug design	25
Efficient proton shuttle makes SazCA an excellent CO2 hydration enzyme	24
Spectrin: an alternate target for cytoskeletal drugs	24
Permeation selectivity of pristine and vacancy defected hexagonal boron membranes for alkaline earth metal and ions	24
Targeting EGFR, RSK1, RAF1, PARP2 and LIN28B for several cancer type therapies with newly synthesized pyrazole derivatives via a computational study	24
Can virus–virus interactions impact the dynamics of the covid-19 pandemic?	24
Interactions between β-cyclodextrin as a carrier for anti-cancer drug delivery: a molecular dynamics simulation study	24
Pharmacological assessment of Ru(II) complex with GidA protein- A novel topoisomerase II inhibitor towards cancer therapeutics	23
Computational and SAXS-based structure insights of pectin acetyl esterase (CtPae12B) of family 12 carbohydrate esterase fromClostridium thermocellumATCC 27405	23
Ligand pathways in estrogen-related receptors	23
Artificial intelligence based virtual screening study for competitive and allosteric inhibitors of the SARS-CoV-2 main protease	23
Anchoring of Amyloid-β onto Polyunsaturated Phospholipid Membranes	23
Flap sub-domain dynamics of serine-threonine phosphatase (Stp1) of Staphylococcus aureus: an accelerated molecular dynamics simulation study	23
Identification of second generation benzylidene chromanone analogues as novel, potent DHODH inhibitors in acute myeloid leukemia cells	22
Comprehensive screening of marine metabolites against class B1 metallo-β-lactamases of Klebsiella pneumoniae using two-pronged in silico a	22
Interdisciplinaryin silicostudies to understand in-depth molecular level mechanism of drug resistance involving NS3-4A protease of HCV	22
A study of possible substitutes for the endocrine disruptor DEHP in two hormone receptors	22
Evidence for a high pKaof an aspartic acid residue in the active site of CALB by a fully atomistic multiscale approach	22
Phytochemicals from African eggplants (Solanum macrocarponL) and Black nightshade (Solanum nigrumL) leaves as acetylcholinesterase inhibitors: anin-silicostudy	22
Bioflavonoids ameliorate crowding induced hemoglobin aggregation: a spectroscopic and molecular docking approach	22
Identification of SARS-CoV-2 main protease inhibitors from FDA-approved drugs by artificial intelligence-supported activity prediction system	21
Exploring the possibility of drug repurposing for cancer therapy targeting human lactate dehydrogenase A: a computational approach	21
Structural and accessibility studies highlight the differential binding of clemizole to TRPC5 and TRPC6	21
Synthesis, crystallographic, DNA binding, and molecular docking/dynamic studies of a privileged chalcone-sulfonamide hybrid scaffold as a promising anticancer agent	21
Molecular modelling and in vitro studies ofDaruharidraas a potent alpha-amylase inhibitor	21
Colchicine as potential inhibitor targeting MMP-9, NOX2 and TGF-β1 in myocardial infarction: a combination of docking and molecular dynamic simulation study	20
Identification of potential Staphylococcus aureus dihydrofolate reductase inhibitors using QSAR, molecular docking, dynamics simulations and free energy calculation	20
Virtual screening and molecular dynamics simulation study of abyssomicins as potential inhibitors of COVID‐19 virus main protease and spike protein	20
Docking and molecular dynamics studies of potential new leads against DBL3x derived from chondroitin sulfate A (CSA): a new approach for the treatment of malaria	20
An insight into the binding and inhibition of eye ζ-crystallin by the environmental toxin arsenic: implications in eye diseases	20
A review of synthetic strategy, SAR, docking, simulation studies, and mechanism of action of isoxazole derivatives as anticancer agents	20
Computational identification of a multi-peptide vaccine candidate in E2 glycoprotein against diverse Hepatitis C virus genotypes	19
Antinociceptive, anti-inflammatory and hypoglycemic activities of the ethanolicTurnera subulataSm. flower extract in adult zebrafish (Danio rerio)	19

Virtual screening of quinoline derived library for SARS-COV-2 targeting viral entry and replication	19
Switchable tetraplex elements in the heterogeneous nuclear ribonucleoprotein K promoter: micro-environment dictated structural transitions of G/C rich elements	19
Bioactive plantaricins as potent anti-cancer drug candidates: double docking, molecular dynamics simulation and in vitro cytotoxicity analysis	19
Insight into intermolecular binding mechanism of apatinib mesylate and human alpha-1-acid glycoprotein: combined multi-spectroscopic approaches with in silico	19
In silico integrative analysis for the characterization of LYT1 a unique protein of Trypanosoma cruzi	19
Synthesis, virtual screening and computational approach of a quinoxaline derivative as potent anti-HIV agent targeting the reverse transcriptase enzyme	19
Structure-guided identification of potent inhibitors of ROS1 kinase for therapeutic development against non-small cell lung cancer	19
Modelling of AgrA inhibitors to combat anti-microbial resistance in Staphylococcus aureus	19
Biological and molecular approaches of the degradation or decolorization potential of the hypersaline Lake Tuz Bacillus megaterium H2 isolate	18
An immuno-informatics approach for annotation of hypothetical proteins and multi-epitope vaccine designed against the Mpox virus	18
Visualizing how inclusion of higher reciprocal space in SWAXS data analysis improves shape restoration of biomolecules: case of lysozyme	18
2D-QSAR, molecular docking and MD simulation based virtual screening of the herbal molecules against Alzheimer’s disorder: an approach to predict CNS activity	18
Drug repositioning to propose alternative modulators for glucocorticoid receptor through structure-based virtual screening	18
Distribution of simple sequence repeats, transcription factors, and differentially expressed genes in the NGS-based transcriptome of male and female seabuckthorn ( Hippophae salicifolia	18
Novel bioengineered MBenes for the treatment of Alzheimer's disease: An in-Sillico study	18
Diterpenoid and C20 diterpenoid alkaloid as a potent inhibitor of SARS-CoV-2 main protease (M pro ): from Piper barberi Gamble, an end	18
Accelerating the discovery of the beyond rule of five compounds that have high affinities toward SARS-CoV-2 spike RBD	18
On the inhibition of cytochrome P450 3A4 by structurally diversified flavonoids	18
An in-silico investigation based on molecular simulations of novel and potential brain-penetrant GluN2B NMDA receptor antagonists as anti-stroke therapeutic agents	18
Analysing the genetic code degeneracy: a consequence towards bacterial staining	17
Calculation of binding affinity of JAK1 inhibitors via accurately computational estimation	17
Identification of potential human beta-secretase 1 inhibitors by hierarchical virtual screening and molecular dynamics	17
Structural, spectroscopic, molecular docking, ADME, molecular dynamics studies of Val-Trp dipeptide	17
Phylogeny and evolution of SARS-CoV-2 during Delta and Omicron variant waves in India	17
Design, synthesis, in vitro and in silico bioactivity profiles of new urea/thiourea derivatives of 2-pyridyl piperazine as potent antioxidant and antimicrobial agents: chemo-bio-computat	17
Probing the interaction between niobium pentoxide nanoparticles and serum albumin proteins by Spectroscopic approaches	17
A comparative study on DNA and protein binding properties of thymol and thymoquinone	17
Correction	17
A comprehensive examination of ACE2 receptor and prediction of spike glycoprotein and ACE2 interaction based on in silico analysis of ACE2 receptor	17
Phytocompounds screening of Nigella sativa in terms of human cancer by targeting sphingosine kinase-1 and pyruvate kinase-M2: a study based on in silico	17
In silico analysis of substitution mutations in the β-globin gene in Turkish population of β-thalassemia	17
Repurposing integrase inhibitors against human T-lymphotropic virus type-1: a computational approach	17
Discovering potential inhibitors of Raf proto-oncogene serine/threonine kinase 1: a virtual screening approach towards anticancer drug development	17
Design of a novel multi-epitope vaccine candidate against Chlamydia trachomatis using structural and nonstructural proteins: an immunoinformatics study	17
Molecular dynamic simulation reveals spider antimicrobial peptide Latarcin-1 and human eosinophil cationic protein as peptide inhibitors of SARS-CoV-2 variants	17
Accuracy and precision of binding free energy prediction for a tacrine related lead inhibitor of acetylcholinesterase with an arsenal of supercomputerized molecular modelling methods: a comparative st	17
Identification of defactinib derivatives targeting focal adhesion kinase using ensemble docking, molecular dynamics simulations and binding free energy calculations	17
Computational analysis of structural and functional evaluation of the deleterious missense variants in the human CTLA4 gene	17
Medicinal plant compounds as promising inhibitors of coronavirus (COVID-19) main protease: anin silicostudy	16
Intercalative binding of two new five-coordinated anticancer Pt(II) complexes to DNA: experimental and computational approaches	16
Identification of small molecule inhibitors of RAD52 for breast cancer therapy: in silico approach	16
Molecular insights into MYO3A kinase domain variants explain variability in both severity and progression of DFNB30 hearing impairment	16
Structure-based drug discovery and antimicrobial activity of ciprofloxacin‐grafted Ugi adducts	16
Structure-based identification of potential natural compound inhibitors targeting bacterial cytoskeleton protein FtsZ from Acinetobacter baumannii by computational studi	16
Neem and Turmeric in the management of Covid Associated Mucormycosis (CAM) derived through network pharmacology	16
Crystal structure determination, molecular docking and dynamics of arylidene cyanoacetates as potential JNK-3 inhibitors for Ischemia reperfusion injury	16
Designing Self-Inhibitory fusion peptide analogous to viral spike protein against novel severe acute respiratory syndrome (SARS-CoV-2)	16
Quantitative structure-activity relationships, molecular docking and molecular dynamics simulations reveal drug repurposing candidates as potent SARS-CoV-2 main protease inhibitors	16
Drug repurposing against the RNA-dependent RNA polymerase domain of dengue serotype 3 by virtual screening and molecular dynamics simulations	16
In silico approach to target PI3K/Akt/mTOR axis by selected Olea europaea phenols in PIK3CA mutant colorectal cancer	16
Naphthoquinones biflorin and bis-biflorin ( Capraria biflora ) as possible inhibitors of the fungus Candida auris polymerase: molecular do	16
Synthesis, in silico, and in vivo anti-inflammatory evaluation of 3β-cinnamoyloxy substituted pregna-4,16-diene-6,20-diones derivatives	16
Interactions study of 1,2,4-triazole derivatives in acid medium using molecular dynamics	15
In vitro and in silico inhibitory validation of Tapinanthus cordifolius leaf extract on alpha-glucosidase in the manage	15
Signaling landscape of mitochondrial non-coding RNAs	15
Delineation of the CENP-LN sub-complex dissociation mechanism upon multisite phosphorylation during mitosis	15
Development of nanostructured lipid carriers as a promising tool for methotrexate delivery: physicochemical and in vitro evaluation	15
High-resolution liquid chromatography and mass spectrometry (HR-LCMS) assisted phytochemical profiling and an assessment of anticancer activities of Gracilaria foliifera and Turbinaria conoi	15
Experimental and theoretical evaluation of N-pyridoxal-salicylic acid hydrazide derived copper(II) complex with 2-methylimidazole	15
Molecular docking and dynamic simulations of Ocimum basilicum compounds against HCC and structural, vibrational, quantum, and chemical investigation of campesterol	15
PACAP key interactions with PAC1, VPAC1, and VPAC2 identified by molecular dynamics simulations	15
The potential of phytochemicals against epidermal growth factor receptor tyrosine kinase (EGFRK): an insight from molecular dynamic simulations	15
Discovering potential stabilizers for KRAS22RT G-quadruplex DNA: an alternative next generation approach to treat pancreatic cancer	15
Computational modeling to understand the interaction of TMPyP4 with a G-quadruplex	15
Base pairs with 5-chloroorotic acid and comparison with the natural nucleobase. Structural and spectroscopic study, and three suggested antiviral modified nucleosides	14
In silicoandin vitrostudies on inhibitors for SARS-CoV-2 non-structural proteins with dual herbal combination ofWithania somniferawith five rasayana herbs	14
Efficient DNA-ligand interaction framework using fuzzy C-means clustering based glowworm swarm optimization (FCMGSO) method	14
Integrated molecular modeling and dynamics approaches revealed potential natural inhibitors of NF-κB transcription factor as breast cancer therapeutics	14
Structural dynamics and functional analysis of Saprolegnia parasitica chitin synthases 5 in a phospholipid bilayer	14
Identification of potent anti-fibrinolytic compounds against plasminogen and tissue-type plasminogen activator employing in silico approaches	14
Structure-based drug design, molecular dynamics simulation, ADMET, and quantum chemical studies of some thiazolinones targeting influenza neuraminidase	14
Allosteric inhibition of dengue virus RNA-dependent RNA polymerase by Litsea cubeba phytochemicals: a computational study	14
Computational screening of pathogenic missense nsSNPs in heme oxygenase 1 (HMOX1) gene and their structural and functional consequences	14
Cytochrome P450 2C19 gene polymorphisms (CYP2C19*2 and CYP2C19*3) in chronic myeloid leukemia patients: in vitro and in silico studies	14
Repurposing phytochemicals of Citrullus colocynthis against maltase-glucoamylase using molecular docking, MMGBSA, MD simulation and linear regression to identify potenti	14
Determining similarities of COVID-19 – lung cancer drugs and affinity binding mode analysis by graph neural network-based GEFA method	14
Identification of potential inhibitor against CTX-M-3 and CTX-M-15 proteins: an in silico and in vitro study	14
Targeting the omicron variant of SARS-CoV-2 with phytochemicals from Saudi medicinal plants: molecular docking combined with molecular dynamics investigations	14
Identification of essential oil phytocompounds as natural inhibitors of Odorant-binding protein to prevent malaria throughin silicoapproach	14
Identification of potential Escherichia coli DNA gyrase B inhibitors targeting antibacterial therapy: an integrated docking and molecular dynamics simulation study	14

Investigating anti-inflammatory actions of marine algal compound against lipoxygenase concentrating on therapeutic applications through computational approach	14
Dual targeting in prostate cancer with phytoconstituents as a potent lead: a computational approach for novel drug discovery	14
Sesame oil ameliorates valproic acid-induced hepatotoxicity in mice: integrated in vivo–in silico study	14
Development of novel chromones as antioxidant COX2 inhibitors: in vitro , QSAR, DFT, molecular docking, and molecular dynamics studies	14
Synergistic antimicrobial activity, MD simulation studies and crystal structure of natural alcohol motif containing novel substituted cinnamates	14
Synthesis of indole derivatives as Alzheimer inhibitors and their molecular docking study	14
Interactions between phenolic constituents of Scutellaria salviifolia and key targets associated with inflammation: network pharmacology, molecular docking analysis and in vitro assays	14
In-silico evidences on filarial cystatin as a putative ligand of human TLR4	13
Effect of glycation-induced concentration-dependent change in albumin structure and alteration in its binding capacity	13
Structure-based molecular docking and molecular dynamics simulations study for the identification of dipeptidyl peptidase 4 inhibitors in type 2 diabetes	13
High-throughput screening and in vitro evaluation of CSB-0914; a novel small molecule NF-κB inhibitor attenuating inflammatory responses through NF-κB, Nrf2 and HO-1 cro	13
Investigation of the impact of R273H and R273C mutations on the DNA binding domain of P53 protein through molecular dynamic simulation	13
Unveiling the potential of recently FDA-approved drugs as quorum sensing inhibitors against P. Aeruginosa using high-performance computational techniques	13
Albumin from sera of rheumatoid arthritis patients share multiple biochemical, biophysical and immunological properties with in vitro generated glyco-nitro-oxidized-albu	13
Development of a novel apigenin prodrug programmed for alkaline-phosphatase instructed self-inhibition to combat cancer	13
Cameroonian medicinal plants as potential candidates of SARS-CoV-2 inhibitors	13
Identification of new small molecule allosteric SHP2 inhibitor through pharmacophore-based virtual screening, molecular docking, molecular dynamics simulation studies, synthesis and in	13
Crystallographic mining driven computer-guided approach to identify the ASK1 inhibitor likely to perturb the catalytic region	13
Targeting CDK6 in hormone receptor-positive breast cancer: inhibitor discovery for precision oncology through dynamics study	13
Molecular dynamics simulations of the SARS-CoV-2 Spike protein and variants of concern: structural evidence for convergent adaptive evolution	13
Phytocompounds from Phyllanthus acidus (L.) Skeels in the management of Monkeypox Virus infections	13
STAT5 inhibitor Pimozide as a probable therapeutic option in overcoming Ponatinib resistance in K562 leukemic cells	13
Elaborated pseudoknots that stimulate −1 programmed ribosomal frameshifting or stop codon readthrough in RNA viruses	13
Development of 1,3-diynyl derivatives of noscapine as potent tubulin binding anticancer agents for the management of breast cancer	13
Harnessing allosteric inhibition: prioritizing LIMK2 inhibitors for targeted cancer therapy through pharmacophore-based virtual screening and essential molecular dynamics	13
Molecular insights to the anti-COVID-19 potential of α-, β- and γ-cyclodextrins	13
Identification of potential inhibitors targeting Ebola virus VP35 protein: a computational strategy	13
Molecular dynamics simulations assisted investigation of phytochemicals as potential lead candidates against anti-apoptotic Bcl-B protein	13
Druggable sites identification in Streptococcus mutans VicRK system evaluated by catechols	13
Network pharmacology and molecular docking to study the potential molecular mechanism of Qi Fu Yin for diabetic encephalopathy	13
In silico studies disclose the underlying link between binding affinity and redox potential in laccase isoforms	13
In silico analysis of identified molecules using LC–HR/MS of Cupressus sempervirens L. ethyl acetate fraction against three monkeypox virus targets	12
Aggregation and cytotoxicity of food additive dye (Azorubine)-albumin adducts: a multi-spectroscopic, microscopic and computational analysis	12
Optimized structure of monoubiquitinated FANCD2 (human) at Lys 561: a theoretical approach	12
A network pharmacology- and molecular dynamics simulation-based bioprospection of Khaya grandifoliola C. DC. for diabetes care	12
Computational approaches for evaluation of isobavachin as potential inhibitor against t877a and w741l mutations in prostate cancer	12
Pharmacoinformatics-based identification of phytochemicals from Solanum torvum Swartz. fruits as potential inhibitors for MAPK14 protein	12
Design of a multi-epitope Zika virus vaccine candidate – an in-silico study	12
Temperature-dependent hydration behavior of aqueous lysine: an approach towards protein binding through dielectric spectroscopy	12
Structural modeling and analyses of genetic variations in the human XPC nucleotide excision repair protein	12
Mechanism of electron transfers mediated by cytochromes c and b5 in mitochondria and endoplasmic reticulum: classical and murburn perspectives	12
Solution structure of the N-terminal extension domain of a Schistosoma japonicum asparaginyl-tRNA synthetase	12
Assessment of inhibitory potentiality of natural compounds against worrisome rice blast fungus	12
Network pharmacology analysis of Plumbago zeylanica to identify the therapeutic targets and molecular mechanisms involved in ameliorating hemorrhoids	12
Exploring imidazo[4,5- g ]quinoline-4,9-dione derivatives as Acinetobacter baumannii efflux pump inhibitor: an in silico	12
Deciphering the conformational stability of MazE7 antitoxin in Mycobacterium tuberculosis from molecular dynamics simulation study	12
Structural and thermostability insights into cellobiohydrolase of a thermophilic mould Myceliophthora thermophila: in-silico studies	12
Can de-phosphorylation of serine-5 in the C-terminal domain of human polymerase II affect its interaction with the PA C-terminal domain of bat Flu A polymerase?	12
Developing a comprehensive solution aimed to disrupt LARS1/RagD protein-protein interaction	12
Acalabrutinib as a novel hope for the treatment of breast and lung cancer: an in-silico proof of concept	12
Halogen substituted aurones as potential apoptotic agents: synthesis, anticancer evaluation, molecular docking, ADMET and DFT study	12
Seasonal variation of the composition of essential oils fromPiper cernuumVell andPiper rivinoidesKunth, ADMET study, DFT calculations, molecular docking and dynamics studies of major com	12
Complete reconstruction of dasatinib unbinding pathway from c-Src kinase by supervised molecular dynamics simulation method; assessing efficiency and trustworthiness of the method	12
In vitroandin silicogrowth inhibitory, anti-ovarian & anti-lung carcinoma effects of 1,5 diarylpenta-1,4-dien-3-one as synthetically modified curcumin analogue	12
Validating the predictions of murburn model for oxygenic photosynthesis: Analyses of ligand-binding to protein complexes and cross-system comparisons	12
Comprehensive mapping of mutations in TDP-43 and α-Synuclein that affect stability and binding	12
Inhibition of respiratory syncytial virus by Daclatasvir and its derivatives: synthesis of computational derivatives as a new drug development	12
Antimicrobial activity prediction, inter- and intramolecular charge transfer investigation, reactivity analysis and molecular docking studies of adenine derivatives	12
Evaluation of wound healing active principles in the transdermal patch formulated with crude bio wastes and plant extracts against GSK-3 beta - an in sili	12
Nanotechnology for controlling mango malformation: a promising approach	12
Physiological models to study the effect of molecular crowding on multi-drug bound proteins: insights from SARS-CoV-2 main protease	12
Repurposing antibiotics as potent multi-drug candidates for SARS-CoV-2 delta and omicron variants: molecular docking and dynamics	12
Evaluating chemotherapeutic potential of soya-isoflavonoids against high penetrance genes in triple-negative breast cancer	12
RNA-binding domain of SARS-CoV2 nucleocapsid: MD simulation study of the effect of the proline substitutions P67S and P80R on the structure of the protein	12
Identification of novel human nicotinamide N-methyltransferase inhibitors: a structure-based pharmacophore modeling and molecular dynamics approach	12
Lead optimization, pharmacophore development and scaffold design of protein kinase CK2 inhibitors as potential COVID-19 therapeutics	12
Identification of potentially high drug-like VEGFR2/c-Met dual-target type II kinase inhibitors with symmetric skeletons based on structural screening	12
GC–MS screening of the phytochemical composition of Ziziphus honey: ADME properties and in vitro / in silico study of its antimicrobial ac	12
Bioprospecting of Meliaceae family phytomolecules for the treatment of monkeypox virus infection: a QSAR modeling and MD simulation approach	12
Investigation of a set of flavonoid compounds as Helicobacter pylori urease inhibitors: insights from in silico studies	12
Revealing therapeutic targets and drugs from Chinese medicine for ulcerative colitis using bioinformatics	11
High-throughput virtual screening of phenylpyrimidine derivatives as selective JAK3 antagonists using computational methods	11
Combined study of docking and molecular dynamics against DNV-3 SN1 protein by bixinoids	11
Structural and functional characterization of RNA dependent RNA polymerase of Macrobrachium rosenbergii nodavirus (MnRdRp)	11
Virtual discovery of a hetero-cyclic compound from the Universal Natural Product Database (UNPD36) as a potential inhibitor of interleukin-33: molecular docking and dynamic simulations	11
pH induced structural and conformational changes in nucleocapsid protein leads to intermediate like conformation: a biophysical and computational approach	11
In silico screening of dicoumarols as potential Mur B enzyme inhibitors in Mycobacterium tuberculosis : molecular docki	11
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	11
Trailblazing real-world-data to confront hepatocellular carcinoma – disinterring repurposable drugs by amalgamating avant-garde stratagems	11
Explanatory review on pyrimidine/fused pyrimidine derivatives as anticancer agents targeting Src kinase	11
New tamoxifen analogs for breast cancer therapy: synthesis, aromatase inhibition and in silico studies	11
Building polarization into protein-inhibitor binding dynamics in rational drug design for rheumatoid arthritis	11
In silico studies of alkaloids and their derivatives against N-acetyltransferase EIS protein from Mycobacterium tuberculosis	11
In-silico identification of potential peptide inhibitors to disrupt NLRP3 inflammasome complex formation by blocking NLRP3-ASC pyrin-pyrin interactions	11
Design, dynamic docking, synthesis, and in vitro validation of a novel DNA gyrase B inhibitor	11
Virtual screening of gut microbiome bacteriocins as potential inhibitors of stearoyl-CoA desaturase 1 to regulate adipocyte differentiation and thermogenesis to combat obesity	11
Inhibiting brushite crystal growth: molecular docking exploration of Enhydra fluctuans phytoconstituents and their interaction with human serum albumin	11
A staphylococcal capsule-producing enzyme that unfolds via multiple intermediates predominantly exists as the trimers at low concentrations	11
Umbelliferone modulates the quorum sensing and biofilm of Gram − ve bacteria: in vitro and in silico investigations	11
Identification of phytochemicals from Eclipta alba and assess their potentiality against Hepatitis C virus envelope glycoprotein: virtual screening, docking, and molecular dynamics simulation s	11
Drug repositioning against COVID-19: a first line treatment	11
Identification and exploration of quinazoline-1,2,3-triazole inhibitors targeting EGFR in lung cancer	11
The role of Colchicine on actin polymerization dynamics: as a potent anti-angiogenic factor	11
Design, synthesis and biological evaluation of novel antipyrine based α-aminophosphonates as anti-Alzheimer and anti-inflammatory agent	11
Monitoring the interactions between bovine serum albumin and ZnO/Ag nanoparticles by spectroscopic techniques	11