Journal of Biomolecular Structure & Dynamics

Article	Citations
Unearthing the inhibitory potential of phytochemicals from Lawsonia inermis L. and some drugs against dengue virus protein NS1: an in silico	88
Interfacing manganese-based carbonaceous nanocomposites with plasma components: insights on protein interaction, structure and opsonization	77
Insights into dynamic changes in ADC-7 and P99 cephalosporinases using small angle x-ray scattering (SAXS)	73
Switchable tetraplex elements in the heterogeneous nuclear ribonucleoprotein K promoter: micro-environment dictated structural transitions of G/C rich elements	62
Computational analysis of structural and functional evaluation of the deleterious missense variants in the human CTLA4 gene	56
An outlook of docking analysis and structure-activity relationship of pyrimidine-based analogues as EGFR inhibitors against non-small cell lung cancer (NSCLC)	51
Structural analysis of human ATE1 isoforms and their interactions with Arg-tRNA Arg	49
Structural and molecular investigation of the impact of S30L and D88N substitutions in G9R protein on coupling with E4R from Monkeypox virus (MPXV)	48
Computational investigations into structure and function impact of novel mutations identified in targeted exons from ovarian cancer cell lines	47
Identification of Zika virus NS2B-NS3 protease and NS5 polymerase inhibitors by structure-based virtual screening of FDA-approved drugs	46
Design, dynamic docking, synthesis, and in vitro validation of a novel DNA gyrase B inhibitor	41
A comprehensive examination of ACE2 receptor and prediction of spike glycoprotein and ACE2 interaction based on in silico analysis of ACE2 receptor	41
The promising impact of Bemcentinib and Repotrectinib on sleep impairment in Alzheimer’s disease	40
Synthesis, structural, characterization, antibacterial and antibiotic modifying activity, ADMET study, molecular docking and dynamics of chalcone ( E )-1-(4-aminophenyl)	39
A simulation-based approach to target Zika virus RNA-dependent RNA polymerase with marine compounds for antiviral development	39
In silico screening of dicoumarols as potential Mur B enzyme inhibitors in Mycobacterium tuberculosis	38
Structural basis of multi-target interactions of Henna Dye Lawsone: an experimental and theoretical evaluation	38
In silico studies for improving target selectivity of anti-malarial dual falcipain inhibitors vis-à-vis human cathepsins	37
Using integrated bioinformatics, network pharmacology and molecular docking to explore the mechanisms underlying the antidepressant effect of celastrol	36
Molecular insights to the anti-COVID-19 potential of α-, β- and γ-cyclodextrins	36
Correction	35
Computational structure-guided approach to simulate delamanid and pretomanid binding to mycobacterial F420 redox cycling proteins: identification of key determinants of resistance	35
Acalabrutinib as a novel hope for the treatment of breast and lung cancer: an in-silico proof of concept	35
In silico analysis of identified molecules using LC–HR/MS of Cupressus sempervirens L. ethyl acetate fraction against three monkeypox virus targets	35
Identification of potent inhibitors targeting Tribolium castaneum GSTe2 via structure-based screening and molecular dynamics simulation	35

Correction	35
Immunoinformatics-driven approach for development of potential multi-epitope vaccine against the secreted protein FlaC of Campylobacter jejuni	35
Crystallographic mining driven computer-guided approach to identify the ASK1 inhibitor likely to perturb the catalytic region	34
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	34
In silico designed microtubule-stabilizer drugs against tauopathy in Alzheimer’s disease	33
Harnessing allosteric inhibition: prioritizing LIMK2 inhibitors for targeted cancer therapy through pharmacophore-based virtual screening and essential molecular dynamics	32
iHBPs-VWDC: variable-length window-based dynamic connectivity approach for identifying hormone-binding proteins	31
A reverse docking approach to explore the anticancer potency of natural compounds by interfering metastasis and angiogenesis	31
Comparative analysis of three-pillared and four-pillared synthetic glucose receptor using molecular dynamics simulations: a case study	30
Supervised screening of Tecovirimat-like compounds as potential inhibitors for the monkeypox virus E8L protein	29
Structure-based identification of potential natural compound inhibitors targeting bacterial cytoskeleton protein FtsZ from Acinetobacter baumannii by computational studi	29
Synthesis, spectral characterisation, biocidal investigation, in-silico and molecular docking studies of 4-[(2-chloro-4-methylphenyl)carbamoyl]butanoic acid derived trio	29
Comparative molecular docking analysis for analyzing the inhibitory effect of Anakinra and Ustekinumab against IL17F	29
Identifying Isoononin and Candidissiol as Rho-associated protein kinase 1 (ROCK1) inhibitors: a combined virtual screening and MD simulation approach	28
Genetic polymorphisms in Nrf2 and FoxO1: implications for antioxidant enzyme activity in diabetes	28
Discovery of potential phytochemicals as inhibitors of TcdB, a major virulence factors of Clostridioides difficile	28
Structure-based molecular docking and molecular dynamics simulations study for the identification of dipeptidyl peptidase 4 inhibitors in type 2 diabetes	28
An insight into the binding and inhibition of eye ζ-crystallin by the environmental toxin arsenic: implications in eye diseases	27
Structural and energetic insights into cGAS-DNA monomer and oligomer formation: an MD and mM/GBSA study	27
A comprehensive immunoinformatic analysis of chitin deacetylase’s and MP88 for designing multi-epitope vaccines against Cryptococcus neoformans	27
Platinum (II) complex of isopentyl glycine ligand: DNA binding, molecular dynamic, and anticancer activity against breast cancer	27
Structural and functional consequences of non-synonymous SNPs within the LAMA2 protein: a molecular dynamics perspective	27
Antitumor activity against human promyelocytic leukemia andin silicostudies of some benzoxazines	27
Immunoinformatic approach for designing a multi-epitope vaccine against non-typhoidal salmonellosis using starvation-stress response proteins from Salmonella	27
In-silico identification of potential peptide inhibitors to disrupt NLRP3 inflammasome complex formation by blocking NLRP3-ASC pyrin-pyrin interactions	26
In silico engineering of Trichoderma harzianum acetylesterase for enhanced thermal stability and efficiency	26
Bioisosteric modification of Linezolid identified the potential M. tuberculosis protein synthesis inhibitors to overcome the myelosuppression and serotonergic toxicity a	26
Synthesis of 4-hydroxy-L-proline derivatives as new non-classical inhibitors of human carbonic anhydrase II activity: an in vitro 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
Computer-aided anti-cancer drug discovery of EGFR protein based on virtual screening of drug bank, ADMET, docking, DFT and molecular dynamic simulation studies	26
Deciphering the conformational stability of MazE7 antitoxin in Mycobacterium tuberculosis from molecular dynamics simulation study	26
The anticancer and EGFR-TK/CDK-9 dual inhibitory potentials of new synthetic pyranopyrazole and pyrazolone derivatives: X-ray crystallography, in vitro , and	26
Oleanolic acid purified from the stem bark of Olax subscorpioidea Oliv. inhibits the function and catalysis of human 17 β	25
Field and atom-based 3D-QSAR models of chromone (1-benzopyran-4-one) derivatives as MAO inhibitors	25
In silico mutagenesis on active site residues of Acinetobacter haemolyticus lipase KV1 for improved binding to polyethylene te	25
Identification of deleterious nsSNPs in human HGF gene: in silico approach	25
Dual targeting in prostate cancer with phytoconstituents as a potent lead: a computational approach for novel drug discovery	25
Network pharmacology and multitarget analysis of Nigella sativa in the management of diabetes and obesity: a computational study	25
Substrates reconfigure picosecond electric field fluctuations in dihydrofolate reductase	25
Comparative homology ofPleurotus ostreatuslaccase enzyme: Swiss model or Modeller?	24
Toxicity of anthraquinone derivatives in relation to non-linear optical properties and electron correlation	24
Antioxidative and ROS-dependent apoptotic effects of Cuscuta reflexa Roxb. stem against human lung cancer: network pharmacology and in vitro	24
Molecular dynamics simulations assisted investigation of phytochemicals as potential lead candidates against anti-apoptotic Bcl-B protein	24
In silico and NMR studies on pharmaceutical compounds with therapeutic action against Myasthenia Gravis	24
Phytochemical study of Lantana camara flowers, ecotoxicity, antioxidant, in vitro and in silico acetylcholi	24
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
Structural and functional characterization of RNA dependent RNA polymerase of Macrobrachium rosenbergii nodavirus (MnRdRp)	23
From sleep to cancer to neurodegenerative disease: the crucial role of Hsp70 in maintaining cellular homeostasis and potential therapeutic implications	23
Structural, functional and biophysical characterization of two cryptic RNA methyltransferases (Rv3366 and Rv3919c) of Mycobacterium tuberculosis	23
Insight into crystal structures and identification of potential styrylthieno[2,3- b ]pyridine-2-carboxamidederivatives against COVID-19 Mpro through structure-guided mod	23

Temperature-dependent hydration behavior of aqueous lysine: an approach towards protein binding through dielectric spectroscopy	23
Structural organization of RDGB (retinal degeneration B), a multi-domain lipid transfer protein: a molecular modelling and simulation based approach	22
Exploring the novel protein drug target BAG33339.1 of Porphyromonas gingivalis : an integrative subtractive proteomics and structural dynamics study	22
Role of triterpenoid derivatives from Centella asiatica as quantum chemical calculations	22
Accelerating the identification of the allergenic potential of plant proteins using a stacked ensemble-learning framework	22
Evaluating chemotherapeutic potential of soya-isoflavonoids against high penetrance genes in triple-negative breast cancer	22
Whole proteome analysis of MDR Klebsiella pneumoniae to identify mRNA and multiple epitope based vaccine targets against emerging nosocomial and lungs associated infecti	22
Molecular insights of anticancer potential of usnic acid towards cervical cancer target proteins: An in silico validation for novel anti-cancer compound from lichens	22
Biological and molecular approaches of the degradation or decolorization potential of the hypersaline Lake Tuz Bacillus megaterium H2 isolate	22
Artificial intelligence based virtual screening study for competitive and allosteric inhibitors of the SARS-CoV-2 main protease	22
Novel tetrazolyl-1,2,3-triazole derivatives as potent antimicrobial targets: design, synthesis and molecular docking techniques	21
Laccase catalytic activity shielded by SiO 2 nanostructured materials: an in vitro and in silico approa	21
Simulation and practical investigation of carbonic anhydrase stability in an industrial solvent system of methyl diethanolamine for carbon dioxide capture	21
Investigation for metallic crystals through chemical invariants, QSPR and fuzzy-TOPSIS	21
In-silico interaction of molecules from Foeniculum vulgare methanolic seed extract with conserved RNA binding residues of NS3	21
Deciphering the interaction mechanism of natural actives against larval proteins of Aedes aegypti to identify potential larvicides: a computational biology analysis	21
Functional analysis, virtual screening, and molecular dynamics revealed potential novel drug targets and their inhibitors against cardiovascular disease in human	21
Elucidation of furanone as ergosterol pathway inhibitor in Cryptococcus neoformans	21
Novel integrated Omics based computational approach for drug repurposing for non-muscle invasive bladder cancer (NMIBC)	21
Computational screening of phytocompounds from C. amboinicus identifies potential inhibitors of influenza A (H3N2) virus by targeting hemagglutinin	21
Molecular docking and MD simulations reveal protease inhibitors block the catalytic residues in Prp8 intein of Aspergillus fumigatus: a potential target for antimycotics	21
Glycosylation and charge distribution orchestrates the conformational ensembles of a biotechnologically promissory phytase in different pHs – a computational study	21
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	21
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	21
Investigating the chemistry of newly synthesized acetamide linker based purines/pyrimidine derivatives towards DNA receptor site using in silico and	21
Apo-Holo: a neural network to predict residue-level backbone and side-chain displacements during the formation of CAZyme–sugar complexes	20
In-vitro antimicrobial activity of AF-DP protein and in-silico approach of cell membrane disruption	20
Uncovering the potential of the anchor site for enhancing Golgi alpha-mannosidase II selectivity using molecular dynamics simulations and free energy calculations	20
Analysis of the binding pattern of NIK inhibitors by computational simulation	20
Molecular dynamics simulation and structural analysis of aquaporin Z from an Antarctic Pseudomonas sp. strain AMS3	20
Screening a library of potential competitive inhibitors against bacterial threonyl-tRNA synthetase: DFT calculations	20
Identification of phytocompounds as potent inhibitors of sodium/glucose cotransporter-2 leading to diabetes treatment	20
Molecular insights into particular mutations impact on Taq polymerase dynamics and structure: a molecular dynamics simulation study	20
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	20
Characterisation and substrate binding modes of exopolygalacturonase PGQ1 from Saccharobesus litoralis	20
Identification of potential inhibitors of Fyn-Kinase from bioactive phytochemicals of Berberis lycium for therapeutic targeting of neurodegenerative dise	20
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	20
Electrostatic interactions of enzymes in non-aqueous conditions: insights from molecular dynamics simulations	19
AI-enhanced computational discovery of promising ALK5 inhibitors in a ultra-large chemical space library for cardiovascular Disease therapy	19
Normal mode analysis and comparative study of intrinsic dynamics of alcohol oxidase enzymes from GMC protein family	19
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	19
(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	19
Unraveling the structural aspects of the G-quadruplex in SMO promoter and elucidating its contribution in transcriptional regulation	19
Insilico molecular modelling to identify PDK-1 targeting agents based on its protein–protein docking interaction	19
Permeability of antioxidants through a lipid bilayer model with coarse-grained simulations	19
Exploring the anti-cancer properties of Carissa carandas as a multi-targeted approach against breast cancer	19
Virtual screening and molecular dynamics reveal the potential biochemical impacts of microplastics on human protein targets	19
Assessment of iridoids and their similar structures as antineoplastic drugs by in silico approach	19
Effect of hydrophobicity and size of the ligands on the intercalative binding interactions of some metallo-surfactants containing π-conjugated systems with yeast tRNA	19
Dynamics of glycine, diphenylalanine, and tryptophan oligomers: computer simulation in an IR electric field with different forms and polarization	19
Cefoperazone targets D-alanyl-D-alanine carboxypeptidase (DAC) to control Morganella morganii -mediated infection: a subtractive genomic and molecular dynamics approach	19
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	19
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	19
Discovery of new quinoline and isatine derivatives as potential VEGFR-2 inhibitors: design, synthesis, antiproliferative, docking and MD simulation studies	19
Synthesis, characterization, biological activity and computation-based efficacy of cobalt(II) complexes of biphenyl-2-ol against SARS-CoV-2 virus	19
Characterization of the binding interaction between bovine hemoglobin and riboflavin sodium phosphate: multi-spectroscopic analysis and molecular docking studies	19
Computational insights into pediatric adenovirus inhibitors: in silico strategies for drug repurposing	19
CircRNA-miRNA-mRNA interactome analysis in endometrial cancer	18
Revealing the rationale behind the differential neutralization of phospholipase A 2 (PLA 2 ) enzym	18
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	18
Synthesis, antitubercular profile and molecular docking studies of quinazolinone-based pyridine derivatives against drug-resistant tuberculosis	18
Interaction of MnTOEtPyP4 porphyrin with DNA	18
Development of new benzil-hydrazone derivatives as anticholinesterase inhibitors: synthesis, X-ray analysis, DFT study and in vitro / in silico	18
Characterization of thiamine pyrophosphokinase of vitamin B1 biosynthetic pathway as a drug target of Leishmania donovani	18
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	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
Decrypting the allosteric network: multi-scale dynamics of SARS-CoV-2 main protease inhibition by Moringa oleifera flavonoids	18
Antimicrobial, antibiofilm, docking, DFT and molecular dynamics studies on click-derived isatin-thiosemicarbazone-1,2,3-triazoles	18
Binding of the commonly used antioxidants (quercetin, resveratrol, and dihydrolipoic acid) to major circulating proteins – spectroscopic and in silico do	18
Computer-aided drug discovery of c-Abl kinase inhibitors from plant compounds against chronic myeloid leukemia	18
Identifying diseases associated with Post-COVID syndrome through an integrated network biology approach	18
Homology modeling of human BAP1 and analysis of its binding properties through molecular docking and molecular dynamics simulation	18
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	18
In silico investigation of binding propensity of hematoxylin derivative and damnacanthal for their potential inhibitory effect on HIV-1 Vpr from different subtypes	17
Design and validation of a novel multi-epitopes vaccine against hantavirus	17
In silico molecular modeling and simulations of black tea theaflavins revealed theaflavin-3’-gallate as putative liver X receptor-beta agonist	17
A new horizon in the phosphorylated sites of AGA: the structural impact of C163S mutation in aspartylglucosaminuria through molecular dynamics simulation	17
Cheminformatics-based discovery of new organoselenium compounds with potential for the treatment of cutaneous and visceral leishmaniasis	17
Synthesis, biological evaluation and molecular modeling studies of modulated benzyloxychalcones as potential acetylcholinesterase inhibitors	17
Insights into molecular docking and dynamics to reveal therapeutic potential of natural compounds against P53 protein	17

Computational design of candidate multi-epitope vaccine against SARS-CoV-2 targeting structural (S and N) and non-structural (NSP3 and NSP12) proteins	17
A novel robust inhibitor of papain-like protease (PLpro) as a COVID-19 drug	17
Green synthesis, antibacterial and antifungal evaluation of new thiazolidine-2,4-dione derivatives: molecular dynamic simulation, POM study and identification of antitumor pharmacophore sites	17
Repurposing of SARS-CoV-2 compounds against Marburg Virus using MD simulation, mm/GBSA, PCA analysis, and free energy landscape	17
In silico identification of potential drug-like molecules against G glycoprotein of Nipah virus by molecular docking, DFT studies, and molecular dynamic simulation	17
Intelligent deep learning-based disease monitoring system in 5G network using multi-disease big data	17
Network pharmacology and molecular docking approach to predict the oral and topical therapeutic mechanisms of Panax ginseng ’s active compounds on atopic	16
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	16
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	16
Disordered regions endow structural flexibility to shell proteins and function towards shell–enzyme interactions in 1,2-propanediol utilization microcompartment	16
Synthesis and computational insights of flavone derivatives as potential estrogen receptor alpha (ER-α) antagonist	16
Assessment of binding affinity of major bioactive compounds from Momordica charantia , Azadirachta indica	16
Revisiting Plasmodium falciparum P-type ATPase 4 in malarial: ADMET, mutation effect, and molecular simulation studies of potential inhibitors	16
Purification of ursolic acid and β-sitosterol from endophytic Alternaria alternata for their alpha-amylase inhibitory activity	16
Investigation of natural compounds as methyltransferase inhibitors against dengue virus: an in silico approach	16
A computational study of potent series of selective estrogen receptor degraders for breast cancer therapy	16
A network pharmacology, molecular docking and in vitro investigation of Picrorhiza kurroa extract for the	16
Function identification and characterization of Oryza sativa ZRT and IRT-like proteins computationally for nutrition and biofortification in rice	16
AlteQ: a new complementarity principle-centered method for the evaluation of docking poses	16
Benzoic acid, 4-hydroxy-, methyl ester from Smilax zeylanica Linn emerges as a potent inhibitor of CD27/CD70 signaling pathway	16
Insightful t-SNE guided exploration spotlighting Palbociclib and Ribociclib analogues as novel WEE1 kinase inhibitory candidates	16
Epitopes mapping for identification of potential cross-reactive peptide against leptospirosis	16
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	16
Structural basis of the key residue W320 responsible for Hsp90 conformational change	16
Quantum biochemistry description of PI3Kα enzyme bound to selective inhibitors	16
Designing dual inhibitors against potential drug targets of Plasmodium falciparum -M17 Leucyl Aminopeptidase and Plasmepsins	16
Integrated virtual screening and MD simulation study to discover potential inhibitors of Lyn-kinase: targeting cancer therapy	16
In silico identification of cyclosporin derivatives as potential inhibitors for RdRp of rotavirus by molecular docking and molecular dynamic studies	16
Identifying bioactive phytoconstituents as C-terminal Src kinase inhibitors: a virtual screening and molecular simulation approach	16
In silico scanning of structural and functional deleterious nsSNPs in Arabidopsis thaliana ’s SOG1 protein, using molecular dy	15
Investigation of photoluminescence and DNA binding properties of benzimidazole compounds containing benzophenone group	15
Structural and functional insights into a novel homozygous missense pathogenic variant in CUL7 identified in consanguineous Pakistani family	15
In vitro and in silico exploration of newly synthesized triazolyl- isonicotinohydrazides as potent antitubercular agents	15
Revisiting Aspergillus terreus MTCC6324 recombinant alcohol oxidase (rAOx): enhanced in-silico insight int	15
Insights from the molecular mechanism of pyrazinamide to mutated pyrazinamidase linked to the pncA gene in clinical isolates of Mycobacterium tuberculosis	15
In silico evaluation of the inhibitory potential of nucleocapsid inhibitors of SARS-CoV-2: a binding and energetic perspective	15
In-silico development of multi-epitope subunit vaccine against lymphatic filariasis	15
Molecular modeling of ARF6 dysregulation caused by mutations in IQSEC2	15
Chimgin from Ferula haussknechtii as AChE inhibitor and confirmation of the absolute configuration	15
Evaluation of the inhibitory potency of anti-dengue phytocompounds against DENV-2 NS2B-NS3 protease: virtual screening, ADMET profiling and molecular dynamics simulation investigations	15
Structure based virtual screening and discovery of novel inhibitors against FabD protein of Mycobacterium tuberculosis	15
The dynamics of Escherichia coli FtsZ dimer	15
Pharmacological network study on the effect of 6-gingerol on cervical cancer using computerized databases	15
Pharmacokinetics and drug-likeness of anti-cancer traditional Chinese medicine: molecular docking and molecular dynamics simulation study	15
Computational identification and exploration of novel FGFR tyrosine kinase inhibitors for the treatment of cholangiocarcinoma	15
Activation segment of protein kinases: classification based on multidimensional analysis	15
SAXS data based glycosylated models of human alpha-1-acid glycorprotein, a key player in health, disease and drug circulation	15
Mutations in SARS-CoV-2 spike protein identified by mass spectrometry based phylogenetics and their structural and functional consequences	15
Atom-based 3D-QSAR and DFT analysis of 5‐substituted 2‐acylaminothiazole derivatives as HIV-1 latency-reversing agents	15
Comprehensive examination on codon usage bias pattern of the Bovine Ephemeral fever virus	15
Characterization of SARS-CoV-2 omicron variants from Iran and evaluation of the effect of mutations on the spike, nucleocapsid, ORF8, and ORF9b proteins function	15
Structural and functional effects of the L84S mutant in the SARS-COV-2 ORF8 dimer based on microsecond molecular dynamics study	15
Leveraging immunoinformatics for developing a multi-epitope subunit vaccine against Helicobacter pylori and Fusobacterium nucleatum	15
In silico strategies to recognize pharmacological constraints contrary to COX-2 and 5-LOX	15
Multi-spectroscopic and thermodynamic profiles on HSA binding of Cassia fistula leaf based potential antibacterial and anticancer silver nanoparticles	15
Electric field-induced conformational dynamics of CA9: a potential biomarker for glioblastoma multiforme	15
Computational prioritization of deleterious human myelin protein zero gene mutations reveals structural disruption and potential myelin dysfunction through dynamic simulations and stability analysis	15
The multi-protein targeting potential of bioactive syringin in inflammatory diseases: using molecular modelling and in-silico analysis of regulatory elements	15
Unraveling the gender-specific molecular landscape of lung squamous cell carcinoma progression	15
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	15
Identification of potential sclerostin inhibiting flavonoids from Oroxylum indicum : an insilico approach	15
Genome-wide identification and evolutionary analysis of the FGF gene family in buffalo	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
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	15
Molecular dynamics of transferrin receptor binder peptides: unlocking blood-brain barrier for enhanced CNS drug delivery	15
Mapping binding sites of human serum albumin and its nanoparticles: I. Hydrophobicity profile of binding sites	15
Exploring the binding behaviors between nisoldipine and bovine serum albumin as a model protein by the aid of multi-spectroscopic approaches and in silico	15
Systems biology approach delineates critical pathways associated with disease progression in rheumatoid arthritis	15
Effect of antidiabetic drug metformin hydrochloride on micellization behavior of cetylpyridinium bromide in aqueous solution	15
Exploring staphylococcal superantigens to design a potential multi-epitope vaccine against Staphylococcus aureus : an in-silico reverse va	15
Flavone-C-glycosides from Cassia auriculata L. as possible inhibitors of phosphodiesterase-5 (PDE5): in vitro	15
Integrative analysis of the anti-diabetic inhibitor GW9508 binding to human serum albumin: computational, spectroscopic and ITC insights	15
Integrating transcriptomics with disease–gene network and identification of EGFR kinase target: inhibitor discovery through virtual screening of natural compounds for brain cancer therapy	15
Amino acids and glycine derivatives differently affect refolding of mesophilic and thermophilic like α-amylases: implications in protein refolding and aggregation	14
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	14
Unveiling the potential of lichen compounds hyaluronic acid conjugates for cervical cancer treatment: a comprehensive in silico analysis	14
Repurposing of DrugBank molecules as dual non-hydroxamate HDAC8 and HDAC2 inhibitors by pharmacophore modeling, molecular docking, and molecular dynamics studies	14
HVLGAN: hybrid hierarchical scaled attention-enabled latent model for structure-based drug discovery	14
Decoding the mechanism of andrographolide to combat hepatocellular carcinoma: a network pharmacology integrated molecular docking and dynamics approach	14
Exploring tryptamine derivatives as potential agents for diabetes and cancer treatment: in-vitro kinetics, molecular docking, and cell toxicity based inv	14
‘Unlocking the potential of cefuroxime axetil metal complexes: a multifaceted approach to discovering β -glucosidase inhibitors through MD simulations, P	14
A comprehensive identification of potential molecular targets and small drugs candidate for melanoma cancer using bioinformatics and network-based screening approach	14
Investigating the structural basis of piperine targeting AKT1 against prostate cancer through in vitro and molecular dynamics simulations	14
A Novel spice-antioxidant-based nano-vehicle as a putative green alternative of synthetic AChE inhibitor drugs	14
Molecular dynamics of the pathogenic KCNQ2 variant G256W reveals mechanisms of channel dysfunction in epileptic encephalopathy	14
In-silico investigation of E8 surface protein of the monkeypox virus to identify potential therapeutic agents	14
MAO inhibiting phytochemicals from the roots of Glycyrrhiza glabra L.	14
Identification of potential casein kinase I isoform epsilon inhibitors from phytoconstituents: implications for targeted anticancer therapeutics	14
Anastrozole-mediated modulation of mitochondrial activity by inhibition of mitochondrial permeability transition pore opening: an initial perspective	14
Exploring plant-derived small molecules as inhibitors of Marburg virus RNA binding protein activity	14
Unveiling the potential of bioactive compounds from Linum usitatissimum L. to target Hepatocellular carcinoma: an in silico	14
Integrated in-silico and in-vitro assessments of HDAC6 inhibitor efficacy in mitigating amyloid beta pathology in Alzheimer’s disease	14
Elucidation of bezlotoxumab binding specificity to toxin B in Clostridioides difficile	14
In-silico studies of Brassica oleracea active compounds and their role in thyroid peroxidase activity	14
ConvCoroNet: a deep convolutional neural network optimized with iterative thresholding algorithm for Covid-19 detection using chest X-ray images	14