Journal of Biomolecular Structure & Dynamics

Article	Citations
Simulation analysis of selective alanine mutation effect on stability of human prion protein	62
Revealing the binding mechanism of BACE1 inhibitors through molecular dynamics simulations	59
Synthesis, antimicrobial properties and in silico evaluation of coumarin derivatives mediated by 1,4-dibromobutane	57
Potential diagnostic value of serum microRNAs for 19 cancer types: a meta-analysis of bioinformatics data	55
Comparative anti-Diabetic potential of phytocompounds from Dr. Duke's phytochemical and ethnobotanical database and standard antidiabetic drugs against diabetes hyperglycemic target proteins: an	55
In vitro and in silico binding studies of phytochemical isochroman with calf thymus DNA using multi-spectroscopic and computational modelling techniques	54
Molecular insights into inhibiting effects of lignin on cellulase investigated by molecular dynamics simulation	47
System biology analysis of endosulfan biodegradation in bacteria and its effect in other living systems: modeling and simulation studies	47
Computational choreography: dissecting the dance of hydrogen bonding and π–π stacking in the fluorescence discrimination mechanism of ciprofloxacin with supramolecular assembly	46
Unraveling the ligand specificity and promiscuity of the Staphylococcus aureus NorA efflux pump: a computational study	39
Computational insights into dynamics and conformational stability of N-acetylmannosamine kinase mutations	39
Synthesis, structural, characterization, antibacterial and antibiotic modifying activity, ADMET study, molecular docking and dynamics of chalcone ( E )-1-(4-aminophenyl)	37
Self-assembly of soybean peroxidase nanohybrid for activity enhancement and dye decolorization: experimental and computational studies	35
Comparative molecular docking analysis for analyzing the inhibitory effect of Anakinra and Ustekinumab against IL17F	33
Multiomics-based classifier to decipher immune landscape of uveal melanoma and predict patient outcomes	32
Parallel actin monomers in the 8S complex of actin–INF2	32
The potential of some functional group compounds substituted 8-Manzamine A as RSK1 inhibitors: molecular docking and molecular dynamics simulations	31
In-silico discovery of inhibitors against human papillomavirus E1 protein	31
Investigating the role of functional mutations in leucine binding to Sestrin2 in aging and age-associated degenerative pathologies using structural and molecular simulation approaches	30
MERS virus spike protein HTL-epitopes selection and multi-epitope vaccine design using computational biology	30
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	30
Integrative transcriptome analysis of triple negative breast cancer profiles for identification of druggable targets	30
Discovery of azaleatin as a potential allosteric inhibitor for dengue NS2B-NS3 protease using in vitro and in silico studies	29
A ‘deep dive’ into the SARS-Cov-2 polymerase assembly: identifying novel allosteric sites and analyzing the hydrogen bond networks and correlated dynamics	29
Phycocyanobilin is a new binding partner of human alpha-2-macroglobulin that protects the protein against oxidative stress	28

Therapeutic efficacy of α-lactalbumin coated oleic acid based liposomes against colorectal carcinoma in Caco-2 cells and DMH-treated albino rats	27
Synthesis, crystal structure, cytotoxicity, in-detail experimental and computational CT-DNA interaction studies of 2-picolinate Pd(II) and Pt(II) complexes	27
In vitro bioactivities and in silico enzyme interactions of abietatrien-3 β -ol by bio-guided isolation from	26
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
Identification of Zika virus NS2B-NS3 protease and NS5 polymerase inhibitors by structure-based virtual screening of FDA-approved drugs	25
In silico screening of therapeutic potentials from Strychnos nux-vomica against the dimeric main protease (Mpro) structure of SARS-CoV-2	24
Discovery of anti-colon cancer agents targeting wild-type and mutant p53 using computer-aided drug design	24
Can virus–virus interactions impact the dynamics of the covid-19 pandemic?	23
Spectrin: an alternate target for cytoskeletal drugs	23
Permeation selectivity of pristine and vacancy defected hexagonal boron membranes for alkaline earth metal and ions	23
Ligand pathways in estrogen-related receptors	22
Homology modeling and thermostability enhancement of Vibrio palustris PETase via hydrophobic interactions	22
Flap sub-domain dynamics of serine-threonine phosphatase (Stp1) of Staphylococcus aureus: an accelerated molecular dynamics simulation study	22
Computational and SAXS-based structure insights of pectin acetyl esterase (CtPae12B) of family 12 carbohydrate esterase fromClostridium thermocellumATCC 27405	22
Efficient proton shuttle makes SazCA an excellent CO2 hydration enzyme	22
Artificial intelligence based virtual screening study for competitive and allosteric inhibitors of the SARS-CoV-2 main protease	22
Bioflavonoids ameliorate crowding induced hemoglobin aggregation: a spectroscopic and molecular docking approach	22
Pharmacological assessment of Ru(II) complex with GidA protein- A novel topoisomerase II inhibitor towards cancer therapeutics	22
Anchoring of Amyloid-β onto Polyunsaturated Phospholipid Membranes	22
Identification of novel potential inhibitors of varicella-zoster virus thymidine kinase from ethnopharmacologic relevant plants through anin-silicoapproach	22
Expression of angiotensin converting enzyme 2 mRNA in different SARS-CoV-2 infection states and times	21
Implementation of computational approaches to explore the deleterious effects of non-synonymous SNPs on pRB protein	21
Interdisciplinaryin silicostudies to understand in-depth molecular level mechanism of drug resistance involving NS3-4A protease of HCV	21
Comprehensive screening of marine metabolites against class B1 metallo-β-lactamases of Klebsiella pneumoniae using two-pronged in silico a	21
Phytochemicals from African eggplants (Solanum macrocarponL) and Black nightshade (Solanum nigrumL) leaves as acetylcholinesterase inhibitors: anin-silicostudy	21
A study of possible substitutes for the endocrine disruptor DEHP in two hormone receptors	21
Computational investigations into structure and function impact of novel mutations identified in targeted exons from ovarian cancer cell lines	20
Synthesis, crystallographic, DNA binding, and molecular docking/dynamic studies of a privileged chalcone-sulfonamide hybrid scaffold as a promising anticancer agent	20
Molecular modelling and in vitro studies ofDaruharidraas a potent alpha-amylase inhibitor	20
Identification of second generation benzylidene chromanone analogues as novel, potent DHODH inhibitors in acute myeloid leukemia cells	20
Identification of SARS-CoV-2 main protease inhibitors from FDA-approved drugs by artificial intelligence-supported activity prediction system	20
Exploring the possibility of drug repurposing for cancer therapy targeting human lactate dehydrogenase A: a computational approach	20
Structural and accessibility studies highlight the differential binding of clemizole to TRPC5 and TRPC6	20
Evidence for a high pKaof an aspartic acid residue in the active site of CALB by a fully atomistic multiscale approach	20
Structural exploration of selected C6 and C7-substituted coumarin isomers as selective MAO-B inhibitors	20
Immuno-informatics guided designing of a multi-epitope vaccine against Dengue and Zika	19
An insight into the binding and inhibition of eye ζ-crystallin by the environmental toxin arsenic: implications in eye diseases	19
Switchable tetraplex elements in the heterogeneous nuclear ribonucleoprotein K promoter: micro-environment dictated structural transitions of G/C rich elements	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
A review of synthetic strategy, SAR, docking, simulation studies, and mechanism of action of isoxazole derivatives as anticancer agents	19
Computational investigation on the conformational dynamics of C-terminal truncated α-synuclein bound to membrane	19
Identification of potential Staphylococcus aureus dihydrofolate reductase inhibitors using QSAR, molecular docking, dynamics simulations and free energy calculation	19
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	19
Colchicine as potential inhibitor targeting MMP-9, NOX2 and TGF-β1 in myocardial infarction: a combination of docking and molecular dynamic simulation study	19
Virtual screening and molecular dynamics simulation study of abyssomicins as potential inhibitors of COVID‐19 virus main protease and spike protein	19
Bioactive plantaricins as potent anti-cancer drug candidates: double docking, molecular dynamics simulation and in vitro cytotoxicity analysis	18
Structure-guided identification of potent inhibitors of ROS1 kinase for therapeutic development against non-small cell lung cancer	18
Synthesis, virtual screening and computational approach of a quinoxaline derivative as potent anti-HIV agent targeting the reverse transcriptase enzyme	18
Antinociceptive, anti-inflammatory and hypoglycemic activities of the ethanolicTurnera subulataSm. flower extract in adult zebrafish (Danio rerio)	18

In silico screening of selective ATP mimicking inhibitors targeting the Plasmodium falciparum Grp94	18
Computational identification of a multi-peptide vaccine candidate in E2 glycoprotein against diverse Hepatitis C virus genotypes	18
Potential inhibitors of angiotensin converting enzyme 2 receptor of COVID-19 by Corchorus olitorius Linn using docking, molecular dynamics, conceptual DFT investigation and pharmacophore mappin	18
Phylogenic analysis of coronavirus genome and molecular studies on potential anti-COVID-19 agents from selected FDA-approved drugs	17
Drug repositioning to propose alternative modulators for glucocorticoid receptor through structure-based virtual screening	17
Active and allosteric site binding MM-QM studies of Methylidene tetracyclo derivative in PCSK9 protein intended to make a safe antilipidemic agent	17
Distribution of simple sequence repeats, transcription factors, and differentially expressed genes in the NGS-based transcriptome of male and female seabuckthorn ( Hippophae salicifolia	17
2D-QSAR, molecular docking and MD simulation based virtual screening of the herbal molecules against Alzheimer’s disorder: an approach to predict CNS activity	17
Biological and molecular approaches of the degradation or decolorization potential of the hypersaline Lake Tuz Bacillus megaterium H2 isolate	17
Insight into intermolecular binding mechanism of apatinib mesylate and human alpha-1-acid glycoprotein: combined multi-spectroscopic approaches with in silico	17
Virtual screening of quinoline derived library for SARS-COV-2 targeting viral entry and replication	17
Computational screening of FDA-approved drugs to identify potential aromatase receptor inhibitors for polycystic ovary syndrome	17
Identification of potent inhibitors targeting Tribolium castaneum GSTe2 via structure-based screening and molecular dynamics simulation	17
Accelerating the discovery of the beyond rule of five compounds that have high affinities toward SARS-CoV-2 spike RBD	17
Association study of leptin receptor polymorphisms in women with obesity and their impact on protein domains: a case-control study and in silico analyses	17
Diterpenoid and C20 diterpenoid alkaloid as a potent inhibitor of SARS-CoV-2 main protease (M pro ): from Piper barberi Gamble, an end	17
Modelling of AgrA inhibitors to combat anti-microbial resistance in Staphylococcus aureus	17
Novel pyrimidines as COX-2 selective inhibitors: synthesis, DFT analysis, molecular docking and dynamic simulation studies	17
Efficacy of defensins as neutralizing agents against the deadly SARS-CoV-2	17
An immuno-informatics approach for annotation of hypothetical proteins and multi-epitope vaccine designed against the Mpox virus	17
Interactions between β-cyclodextrin as a carrier for anti-cancer drug delivery: a molecular dynamics simulation study	17
In silico integrative analysis for the characterization of LYT1 a unique protein of Trypanosoma cruzi	17
Barosmin against postprandial hyperglycemia: outputs from computational prediction to functional responses in vitro	16
Insights into in-vitro studies and molecular modelling of the antimicrobial efficiency of 4-chlorobenzaldehyde and 4-methoxybenzaldehyde derivatives	16
An in-silico investigation based on molecular simulations of novel and potential brain-penetrant GluN2B NMDA receptor antagonists as anti-stroke therapeutic agents	16
A comparative study on DNA and protein binding properties of thymol and thymoquinone	16
Discovering potential inhibitors of Raf proto-oncogene serine/threonine kinase 1: a virtual screening approach towards anticancer drug development	16
Targeting EGFR, RSK1, RAF1, PARP2 and LIN28B for several cancer type therapies with newly synthesized pyrazole derivatives via a computational study	16
Visualizing how inclusion of higher reciprocal space in SWAXS data analysis improves shape restoration of biomolecules: case of lysozyme	16
Correction	16
Design of a novel multi-epitope vaccine candidate against Chlamydia trachomatis using structural and nonstructural proteins: an immunoinformatics study	16
On the inhibition of cytochrome P450 3A4 by structurally diversified flavonoids	16
Novel bioengineered MBenes for the treatment of Alzheimer's disease: An in-Sillico study	16
Calculation of binding affinity of JAK1 inhibitors via accurately computational estimation	16
Identification of potential human beta-secretase 1 inhibitors by hierarchical virtual screening and molecular dynamics	16
Molecular dynamic simulation reveals spider antimicrobial peptide Latarcin-1 and human eosinophil cationic protein as peptide inhibitors of SARS-CoV-2 variants	15
A comprehensive examination of ACE2 receptor and prediction of spike glycoprotein and ACE2 interaction based on in silico analysis of ACE2 receptor	15
Molecular insights in repurposing selective COX-2 inhibitor celecoxib against matrix metalloproteinases in potentiating delayed wound healing: a molecular docking and MMPB/SA based analysis of molecul	15
Identification of defactinib derivatives targeting focal adhesion kinase using ensemble docking, molecular dynamics simulations and binding free energy calculations	15
Structural, spectroscopic, molecular docking, ADME, molecular dynamics studies of Val-Trp dipeptide	15
Network pharmacology and multitarget analysis of Nigella sativa in the management of diabetes and obesity: a computational study	15
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	15
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	15
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	15
Analysing the genetic code degeneracy: a consequence towards bacterial staining	15
Investigation of new 1,2,3-triazolyl-quinolinyl-propan-2-ol derivatives as potential antimicrobial agents: in vitro and in silico approach	15
Phylogeny and evolution of SARS-CoV-2 during Delta and Omicron variant waves in India	15
Molecular insights into MYO3A kinase domain variants explain variability in both severity and progression of DFNB30 hearing impairment	14
In silico analysis of substitution mutations in the β-globin gene in Turkish population of β-thalassemia	14
Repurposing integrase inhibitors against human T-lymphotropic virus type-1: a computational approach	14
A phenanthroline-based erbium (III) complex: molecular docking, DNA/BSA -binding and biological evaluation	14
Intercalative binding of two new five-coordinated anticancer Pt(II) complexes to DNA: experimental and computational approaches	14
In silico approach to target PI3K/Akt/mTOR axis by selected Olea europaea phenols in PIK3CA mutant colorectal cancer	14
Quantitative structure-activity relationships, molecular docking and molecular dynamics simulations reveal drug repurposing candidates as potent SARS-CoV-2 main protease inhibitors	14
Designing Self-Inhibitory fusion peptide analogous to viral spike protein against novel severe acute respiratory syndrome (SARS-CoV-2)	14
Investigation of the interaction between S-isoalkyl derivatives of the thiosalicylic acid and human serum albumin	14
Computational analysis of structural and functional evaluation of the deleterious missense variants in the human CTLA4 gene	14
Structure-based identification of potential natural compound inhibitors targeting bacterial cytoskeleton protein FtsZ from Acinetobacter baumannii by computational studi	14
QM/MM investigation of the discriminatory pre-transfer editing mechanism operated by Lysyl-tRNA synthetase	14
Exploring the binding behavior mechanism of vitamin B 12 to α-Casein and β-Casein: multi-spectroscopy and molecular dynamic approaches	14
Medicinal plant compounds as promising inhibitors of coronavirus (COVID-19) main protease: anin silicostudy	14
Naphthoquinones biflorin and bis-biflorin ( Capraria biflora ) as possible inhibitors of the fungus Candida auris polymerase: molecular do	14
Synthesis, in silico, and in vivo anti-inflammatory evaluation of 3β-cinnamoyloxy substituted pregna-4,16-diene-6,20-diones derivatives	14
Molecular dynamics simulations and bioinformatics’ analysis of deleterious missense single nucleotide polymorphisms in Glyoxalase-1 gene	14
Probing the interaction between niobium pentoxide nanoparticles and serum albumin proteins by Spectroscopic approaches	14
Investigating the effects of four medicinal plants against dengue virus through QSAR modeling and molecular dynamics studies	14
Drug repurposing against the RNA-dependent RNA polymerase domain of dengue serotype 3 by virtual screening and molecular dynamics simulations	14
Neem and Turmeric in the management of Covid Associated Mucormycosis (CAM) derived through network pharmacology	14
Identification of small molecule inhibitors of RAD52 for breast cancer therapy: in silico approach	14
Isoleucine with secondary sulfonamide functionality as anticancer, antibacterial and antifungal agents	13
Cytochrome P450 2C19 gene polymorphisms (CYP2C19*2 and CYP2C19*3) in chronic myeloid leukemia patients: in vitro and in silico studies	13
Investigating anti-inflammatory actions of marine algal compound against lipoxygenase concentrating on therapeutic applications through computational approach	13
Computational modeling to understand the interaction of TMPyP4 with a G-quadruplex	13
Delineation of the CENP-LN sub-complex dissociation mechanism upon multisite phosphorylation during mitosis	13
High-resolution liquid chromatography and mass spectrometry (HR-LCMS) assisted phytochemical profiling and an assessment of anticancer activities of Gracilaria foliifera and Turbinaria conoi	13
The potential of phytochemicals against epidermal growth factor receptor tyrosine kinase (EGFRK): an insight from molecular dynamic simulations	13
Interactions study of 1,2,4-triazole derivatives in acid medium using molecular dynamics	13
Molecular docking and dynamic simulations of Ocimum basilicum compounds against HCC and structural, vibrational, quantum, and chemical investigation of campesterol	13
Multifaceted 3D-QSAR analysis for the identification of pharmacophoric features of biphenyl analogues as aromatase inhibitors	13
Field and atom-based 3D-QSAR models of chromone (1-benzopyran-4-one) derivatives as MAO inhibitors	13

Identification of potential Escherichia coli DNA gyrase B inhibitors targeting antibacterial therapy: an integrated docking and molecular dynamics simulation study	13
Experimental and theoretical evaluation of N-pyridoxal-salicylic acid hydrazide derived copper(II) complex with 2-methylimidazole	13
Mechanistic insights into interactions between ionizable lipid nanodroplets and biomembranes	13
Development of nanostructured lipid carriers as a promising tool for methotrexate delivery: physicochemical and in vitro evaluation	13
PACAP key interactions with PAC1, VPAC1, and VPAC2 identified by molecular dynamics simulations	13
Structure-based design of small molecule and peptide inhibitors for selective targeting of ROCK1: an integrative computational approach	13
Discovering potential stabilizers for KRAS22RT G-quadruplex DNA: an alternative next generation approach to treat pancreatic cancer	13
Dual targeting in prostate cancer with phytoconstituents as a potent lead: a computational approach for novel drug discovery	13
In silicoandin vitrostudies on inhibitors for SARS-CoV-2 non-structural proteins with dual herbal combination ofWithania somniferawith five rasayana herbs	13
Signaling landscape of mitochondrial non-coding RNAs	13
In vitro and in silico inhibitory validation of Tapinanthus cordifolius leaf extract on alpha-glucosidase in the manage	13
Structure-based drug discovery and antimicrobial activity of ciprofloxacin‐grafted Ugi adducts	13
Crystal structure determination, molecular docking and dynamics of arylidene cyanoacetates as potential JNK-3 inhibitors for Ischemia reperfusion injury	13
Repurposing phytochemicals of Citrullus colocynthis against maltase-glucoamylase using molecular docking, MMGBSA, MD simulation and linear regression to identify potenti	12
A molecular dynamics study on using of naturally occurring polymers for structural stabilization of erythropoietin at high temperature	12
Identification of essential oil phytocompounds as natural inhibitors of Odorant-binding protein to prevent malaria throughin silicoapproach	12
Integrated molecular modeling and dynamics approaches revealed potential natural inhibitors of NF-κB transcription factor as breast cancer therapeutics	12
Identification of potent anti-fibrinolytic compounds against plasminogen and tissue-type plasminogen activator employing in silico approaches	12
Synthesis of indole derivatives as Alzheimer inhibitors and their molecular docking study	12
Efficient DNA-ligand interaction framework using fuzzy C-means clustering based glowworm swarm optimization (FCMGSO) method	12
Computational screening of pathogenic missense nsSNPs in heme oxygenase 1 (HMOX1) gene and their structural and functional consequences	12
Bioactive metabolites of licorice and thyme as potential inhibitors of Cox1 enzyme of phytopathogens of Capsicum annuum L.: In-silico approaches	12
Allosteric inhibition of dengue virus RNA-dependent RNA polymerase by Litsea cubeba phytochemicals: a computational study	12
Structural dynamics and functional analysis of Saprolegnia parasitica chitin synthases 5 in a phospholipid bilayer	12
Identification of potential inhibitor against CTX-M-3 and CTX-M-15 proteins: an in silico and in vitro study	12
Targeting the omicron variant of SARS-CoV-2 with phytochemicals from Saudi medicinal plants: molecular docking combined with molecular dynamics investigations	12
Effect of local anesthetic drug procaine hydrochloride on the conformational stability of bovine hemoglobin: Multi-spectroscopic and computational approaches	12
Unraveling the potential role of bioactive molecules produced byTrichodermaspp. as inhibitors of tomatinase enzyme having an important role in wilting disease: anin-silicoapproach	12
Interactions between phenolic constituents of Scutellaria salviifolia and key targets associated with inflammation: network pharmacology, molecular docking analysis and in vitro assays	12
Behenic Acid as a multi-target inhibiting antibacterial phytochemical against Vibrio parahaemolyticus and Aeromonas hydrophila for effecti	12
Base pairs with 5-chloroorotic acid and comparison with the natural nucleobase. Structural and spectroscopic study, and three suggested antiviral modified nucleosides	12
Development of novel chromones as antioxidant COX2 inhibitors: in vitro , QSAR, DFT, molecular docking, and molecular dynamics studies	12
Synergistic antimicrobial activity, MD simulation studies and crystal structure of natural alcohol motif containing novel substituted cinnamates	12
Molecular modeling, docking and dynamics studies of fenugreek ( Trigonella foenum-graecum ) α-amylase	12
Determining similarities of COVID-19 – lung cancer drugs and affinity binding mode analysis by graph neural network-based GEFA method	12
Sesame oil ameliorates valproic acid-induced hepatotoxicity in mice: integrated in vivo–in silico study	12
Harnessing allosteric inhibition: prioritizing LIMK2 inhibitors for targeted cancer therapy through pharmacophore-based virtual screening and essential molecular dynamics	11
Accelerating the identification of the allergenic potential of plant proteins using a stacked ensemble-learning framework	11
Druggable sites identification in Streptococcus mutans VicRK system evaluated by catechols	11
Whole proteome analysis of MDR Klebsiella pneumoniae to identify mRNA and multiple epitope based vaccine targets against emerging nosocomial and lungs associated infecti	11
Design and construction of novel pyridine-pyrimidine hybrids as selective COX-2 suppressors: anti-inflammatory potential, ulcerogenic profile, molecular modeling and ADME/Tox studies	11
Structure-based molecular docking and molecular dynamics simulations study for the identification of dipeptidyl peptidase 4 inhibitors in type 2 diabetes	11
Albumin from sera of rheumatoid arthritis patients share multiple biochemical, biophysical and immunological properties with in vitro generated glyco-nitro-oxidized-albu	11
Deciphering the conformational stability of MazE7 antitoxin in Mycobacterium tuberculosis from molecular dynamics simulation study	11
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	11
Investigation of the impact of R273H and R273C mutations on the DNA binding domain of P53 protein through molecular dynamic simulation	11
Elaborated pseudoknots that stimulate −1 programmed ribosomal frameshifting or stop codon readthrough in RNA viruses	11
Anti-quorum sensing effects of SidA protein on Escherichia coli receptors: in silico analysis	11
In silico studies disclose the underlying link between binding affinity and redox potential in laccase isoforms	11
Unveiling the potential of recently FDA-approved drugs as quorum sensing inhibitors against P. Aeruginosa using high-performance computational techniques	11
Structure-based drug design, molecular dynamics simulation, ADMET, and quantum chemical studies of some thiazolinones targeting influenza neuraminidase	11
Crystallographic mining driven computer-guided approach to identify the ASK1 inhibitor likely to perturb the catalytic region	11
Network pharmacology analysis of Plumbago zeylanica to identify the therapeutic targets and molecular mechanisms involved in ameliorating hemorrhoids	11
Network pharmacology and molecular docking to study the potential molecular mechanism of Qi Fu Yin for diabetic encephalopathy	11
Molecular dynamics simulations assisted investigation of phytochemicals as potential lead candidates against anti-apoptotic Bcl-B protein	11
Identification of potential inhibitors targeting Ebola virus VP35 protein: a computational strategy	11
Identification of new small molecule allosteric SHP2 inhibitor through pharmacophore-based virtual screening, molecular docking, molecular dynamics simulation studies, synthesis and in	11
A simulation-based approach to target Zika virus RNA-dependent RNA polymerase with marine compounds for antiviral development	11
Effect of glycation-induced concentration-dependent change in albumin structure and alteration in its binding capacity	11
STAT5 inhibitor Pimozide as a probable therapeutic option in overcoming Ponatinib resistance in K562 leukemic cells	11
Molecular dynamics simulations of the SARS-CoV-2 Spike protein and variants of concern: structural evidence for convergent adaptive evolution	11
Discovery of potential RSK1 inhibitors for cancer therapy using virtual screening, molecular docking, molecular dynamics simulation, and MM/GBSA calculations	11
Temperature-dependent hydration behavior of aqueous lysine: an approach towards protein binding through dielectric spectroscopy	11
Phytocompounds from Phyllanthus acidus (L.) Skeels in the management of Monkeypox Virus infections	11
Targeting CDK6 in hormone receptor-positive breast cancer: inhibitor discovery for precision oncology through dynamics study	11
Molecular insights to the anti-COVID-19 potential of α-, β- and γ-cyclodextrins	11
Genome-wide identification and analysis of the PAL genes from the orchids Apostasia shenzhenica, Dendrobium catenatum and Phalaenopsis equestris	11
Acetyl barlerin from Barleria trispinosa induces chemopreventive NQO1 and attenuates LPS-induced inflammation: in vitro and molecular dyna	10
Antimicrobial activity prediction, inter- and intramolecular charge transfer investigation, reactivity analysis and molecular docking studies of adenine derivatives	10
Molecular modelling studies of substituted indole derivatives as novel influenza a virus inhibitors	10
Inhibition of respiratory syncytial virus by Daclatasvir and its derivatives: synthesis of computational derivatives as a new drug development	10
Lead optimization, pharmacophore development and scaffold design of protein kinase CK2 inhibitors as potential COVID-19 therapeutics	10
Structural modeling and analyses of genetic variations in the human XPC nucleotide excision repair protein	10
Optimized structure of monoubiquitinated FANCD2 (human) at Lys 561: a theoretical approach	10
Structural and thermostability insights into cellobiohydrolase of a thermophilic mould Myceliophthora thermophila: in-silico studies	10
In silico assessment of a natural small molecule as an inhibitor of programmed death ligand 1 for cancer immunotherapy: a computational approach	10
Comprehensive mapping of mutations in TDP-43 and α-Synuclein that affect stability and binding	10
Nanotechnology for controlling mango malformation: a promising approach	10
Investigation of a set of flavonoid compounds as Helicobacter pylori urease inhibitors: insights from in silico studies	10
In silico analysis of identified molecules using LC–HR/MS of Cupressus sempervirens L. ethyl acetate fraction against three monkeypox virus targets	10
Validating the predictions of murburn model for oxygenic photosynthesis: Analyses of ligand-binding to protein complexes and cross-system comparisons	10
Mechanism of electron transfers mediated by cytochromes c and b5 in mitochondria and endoplasmic reticulum: classical and murburn perspectives	10
Identification of potentially high drug-like VEGFR2/c-Met dual-target type II kinase inhibitors with symmetric skeletons based on structural screening	10
In vitroandin silicogrowth inhibitory, anti-ovarian & anti-lung carcinoma effects of 1,5 diarylpenta-1,4-dien-3-one as synthetically modified curcumin analogue	10
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	10
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?	10
Exploring binding mechanisms of omicron spike protein with dolutegravir and etravirine by molecular dynamics simulation, principal component analysis, and free binding energy calculations	10
Assessment of inhibitory potentiality of natural compounds against worrisome rice blast fungus	10
Exploring imidazo[4,5- g ]quinoline-4,9-dione derivatives as Acinetobacter baumannii efflux pump inhibitor: an in silico	10
GC–MS screening of the phytochemical composition of Ziziphus honey: ADME properties and in vitro / in silico study of its antimicrobial ac	10
Aggregation and cytotoxicity of food additive dye (Azorubine)-albumin adducts: a multi-spectroscopic, microscopic and computational analysis	10
Identification of novel human nicotinamide N-methyltransferase inhibitors: a structure-based pharmacophore modeling and molecular dynamics approach	10
Identification of a novel drug molecule for neurodegenerative disease from marine algae through in-silico analysis	10
Cracking a cancer code DNA methylation in epigenetic modification: an in-silico approach on efficacy assessment of Sri Lanka-oriented nutraceuticals	10
Complete reconstruction of dasatinib unbinding pathway from c-Src kinase by supervised molecular dynamics simulation method; assessing efficiency and trustworthiness of the method	10