Journal of Computational Biophysics and Chemistry

Article	Citations
Theoretical Exploration of the Antioxidant Activity, Chemopreventive, and Antineoplastic Potentials of Molecules Present in Morinda lucida, Momordica charantia, and Vernonanthura polyanthes<	75
Structural Modification of Aceclofenac to Design Enhanced COX-2 Inhibitors: A Medicinal and Toxicological Study	53
Simulative Analysis of a Family of DNA Tetrahedrons Produced by Changing the Twisting Number of Each Double Helix	46
A Computational Investigation of the Glycolysis Reaction–Diffusion System via Radial Basis Function Neural Networks	38
The Impact of Centrality Measures in Protein–Protein Interaction Networks: Tools, Databases, Challenges and Future Directions	24
GC-MS Analysis, Molecular Docking, Dynamics and ADMET Profiling of Algerian Origanum vulgare Essential Oil Compounds as Potential COVID-19 Inhibitors	22
Accurate Modeling of RNA Hairpins Through the Explicit Treatment of Electronic Polarizability with the Classical Drude Oscillator Force Field	21
Adenine Quadruplexes Show Surprising Stability: Potential Implications for SARS-CoV-2	20
Coumarin Prevents the Oligomerization and Aggregation of Amylid β: Deciphering the Mode of Action using Molecular Simulations	20
Virtual Screening-Based Identification of Potent DENV-3 RdRp Protease Inhibitors via In-House Usnic Acid Derivative Database	19
In Silico Approaches to Reveal Structural Insights, Stability and Catalysis of Bacillus-Derived α-Amylases Prior to Advance Lab Experiments	17
Identification of Potent ABL Inhibitors from Coumestrol: An Integrative In Silico Approach	16
Role of Thiophene-Based Halogenated Non-Fused Ring Containing Acceptor Molecules for Efficient Organic Photovoltaics	16
Utilizing Non-β-Lactam Antibiotics to Combat Antimicrobial Resistance by Targeting Multiple Virulence Factors of Pseudomonas aeruginosa	16
MLBKFD: Probabilistic Model Methods to Infer Pseudo Trajectories from Single-cell Data	15
Pharmacokinetics, Molecular Modeling and In vitro Investigation of 4-(2-Amino-2-Carboxyethyl) Imidazole against Esophagogastric Junction Adenocarcinoma	15
Novel Specific SARS-CoV-2 miRNAs Targeting Human Genes Involved in COVID-19 Infection and Their Regulation by Bemcentinib and Zavegepant: A Promising Evidence for RNA-Based Repurposing Therapeutic Str	14
Computational Screening of Potential Fatty Acid Synthase Inhibitors as Broad-Spectrum Antiviral Agents	14
Sequence-Based Mechanistic Resolution of Amino Acid Replacement and Impact on the Activities of Peptide-Based Derivatives Targeting CXCR4 for the Treatment of Waldenström’s Macroglobulinemia	14
Constructing a High-Affinity Nanobody Targeting the RSV pre-F Protein Based on AIDD and Site-Directed Mutagenesis: An Advanced In-Silico Drug Discovery Method	13
HCMdrugs: A web-based database cataloging the drugs available for the treatment of Hypertrophic Cardiomyopathy	12
Molecular Docking, Molecular Dynamics Simulation, Network Pharmacology, and Therapeutic Potential of SIRT-1720 Against MPP+-induced Toxicity in SH-SY5Y Cells in Parkinson’s Disease: In Vitro St	12
Author Index Volume 22 (2023)	11
Tuning of Optoelectronic Characteristics of Quinoxalineimide-based Novel Non-Fullerene Acceptors for Organic Photovoltaic Applications	11
Exploring the Genetic and Molecular Connection between Autism and Huntington’s Disease via Transcriptomics and Biological Interaction Networks Analysis	10

Electronic Structure Property and Disposal Efficiency of 2,2-Dichloropropionic Acid Using Metalloid (B, Si and Ge)-Decorated Gallium Nano-clusters (Ga12X12 (X = N, O))	10
Computational Exploration of Atriplex halimus Phytocompounds: A Targeted Approach Toward Inhibiting SARS-CoV-2	10
Effect of π-Bridge in D–π–A Architecture and Adsorption of Phenothiazine Dyes on TiO2 Nanocrystalline for Dye-Sensitized Solar Cells: A DFT Approach	9
Terpenoid-Based Inhibition of SQLE: Mechanistic Computational and Experimental Insights into Targeting Cholesterol Biosynthesis	9
Systems Biology and Molecular Dynamics Approach for Identifying Synergistic Drug Combinations in Cancer Therapy	9
Entropy Generation Analysis on MHD Ag+Cu/Blood Tangent Hyperbolic Hybrid Nanofluid Flow Over a Porous Plate	9
A Systematic and Comparative Analysis of Four Major Classes of DFT Functionals to Compute Linear and Nonlinear Optical Properties of Benchmark Molecules	8
Selectivity Mechanism of Hsp90 Isoform Inhibition Through Computational Investigation	8
Computational Exploration of Berrie's Anthocyanin as a Novel Angiotensin-Converting Enzyme Inhibitor	8
Determining Zn(II) Binding Affinities of the YiiP–Zinc Transporter and Uno Ferro Single Chain (UFsc) Protein with a Novel Modification of the PKA17 Software	8
Leveraging Pan-Genomics, Subtractive Proteomics and Molecular Modeling to Identify Potential Drug Targets and Phytochemical Inhibitors for Leprosy Treatment	8
Application of multi-omics and chemoinformatics to analyze oncogenic roles and assess potential inhibitors for NCAPG	8
Computational Analysis of Mutations in WNT10A Gene and Its Structural and Functional Consequences in Tooth Agenesis	8
Spatially Resolved Transcriptomic Profiling of PRAME Oncogene Expression in Skin Cutaneous Melanoma: Elucidating Dermato-Oncology Therapy through Molecular Docking	7
Deciphering Genetic Associations: Insights into Common Molecular Pathways in Duchenne Muscular Dystrophy and Cerebral Palsy	7
Molecular Modeling Studies to Mimic the Binding Hypothesis of NEU3 Sialidase and EGFR in Nonsmall Cell Lung Carcinoma	7
An Integrative Computational Approach for Design and Evaluation of Novel [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole Analogues as Dual-Action Anti-Retroviral and Anti-Bacterial Agents: Insights into Rati	7
AI in PPI for Analysis of Viral Pathogens in Protein Complex Identification	7
Selective Targeting of SARS-CoV-2 Mpro with Novel Ebsulfur-Based Compounds: A Computational Drug Discovery Approach Combining Molecular Dynamics and DFT Simulations	6
Molybdenum Carbonyl Complexes with Benzimidazole Derivatives Against SARS-CoV-2 by Molecular Docking and DFT/TDDFT Methods	6
Virtual Screening of PotentialIn SilicoHits for the Prevention of Neuroinflammation: Arylalkanoic Acid Derivatives of NSAIDs as Selective Dual Inhibitors of Microsomal Prostaglandin E Synthase-	6
Inferring Transcriptional Bursting Kinetics Using Gene Expression Model with Memory and Crosstalk from scRNA-seq Data	6
Exploration of Binding Interaction of β-1,3-D-Glucan and Patulin by Molecular Dynamics Simulation Study	6
Theoretical Studies on OH−+NH2Cl Reaction: Nucleophilic Substitution at Neutral Nitrogen	6
Transcriptomic Analysis for Elucidating the Therapeutic Potential of Sitagliptin Against the Identified TOP2A/UBE2C/CKS2 Genes as Mutually Inclusive Theragnostic Signatures of Bladder and Prostate Can	5
Design, Synthesis, Biological Assessment, and Computational Analysis of Sulfathiazole Schiff Bases	5
Designing Potential Inhibitors of SARS-CoV-2 Mpro Using Deep Learning and Steered Molecular Dynamic Simulations	5
Persistent Magnitude for the Quantitative Analysis of the Structure and Stability of Carboranes	5
Elucidating the Potential of Isatin Derivatives as Antimicrobial Agents: DFT Calculations and MD Simulations	5
Usnic Acid as a Potential Free Radical Scavenger and its Inhibitory Activity Toward SARS-CoV-2 Proteins	5
In silico High-Throughput Screening of ZINC Database of Natural Compounds to Identify Novel Histone Deacetylase Inhibitors	5
Newly Identified COVID-19 Drug Candidates Based on Computational Strategies	5
Evaluation of Small Molecule Binding to the Polo-Box Domain of PLK1 at the Molecular Level	5
Pyrazine Linked 1,3,4-Oxadiazoles as DNA Gyrase Inhibitors: In silico Design, Molecular Docking, MM-GBSA Assay, MD Simulations and ADMET Studies	5
Gen-AI Methods, Molecular Docking and Molecular Dynamics Simulations for Identification of Novel Inhibitors of MmPL3 Transporter of Mycobacterium tuberculosis	4
Insight with Crystallization, Quantum Computation, Hirshfeld, ELF/LOL and Molecular Docking of Syringic Acid Nicotinamide Cocrystal as Potent Mycobacterium Tuberculosis Inhibitor	4
Synthesis, Characterization, Molecular Modeling Studies and Bioactivity of a Novel Bicyclic Compound of δ-lactam with Oxazepine Ring Containing Sulphur Substitute using an Economic Method	4
Perfluorobiphenyl-Based Fluorescent Dyes and NLO-Phoric Systems: Unveiling Charge Transfer Dynamics and Nonlinear Optical Properties for Advanced Electro-Optic Applications	4
Computational Analysis and Molecular Design of Aromatic Stacking System Between Human ARTD2 Catalytic Domain and its Small-Molecule Inhibitors and Peptidic Ligands	4
Discovery of Potential Natural STAT3 Inhibitors: An in silico Molecular Docking and Molecular Dynamics Study	4
Computational Insight into Electronic, Optical and Photophysical Properties of Small Compounds for Solar Cell Applications	4
Virtual Screening and Molecular Docking Analysis of Degradation Products of Curcumin as Inhibitors of EGFR	4
Application of Graph Neural Networks in Screening p38αMAPK Inhibitors in Natural Products	4
Synthesis, In-Silico, In Vitro and DFT Assessments of Substituted Imidazopyridine Derivatives as Potential Antimalarials Targeting Hemoglobin Degradation Pathway	4
In-vitro Isolation of Serratia marcescens and Computational Analysis of Lipase-Chitinase as a Hybrid Enzyme for the Degradation of Fungicides to Sustain the Ecosystem	4
3D-QSAR and Molecular Docking Studies of Novel GPR52 Agonists	4
An Approach Towards Low Energy Loss by End-capped Modification of A2–D–A1–D–A2-type Molecules for Tuning the Photovoltaic Properties of Organic Solar Cells	4
Computational Studies of Multi-Target Directed Ligands Against Acetylcholinesterase, Butyrylcholinesterase and Amyloid Beta as Potential Anti-Alzheimer’s Agents	4
Phytochemical Identification and Assessment of Amberboa ramosa Mediated Inhibition of Microtubule and EGFR Associated Growth and Metastasis of Breast Cancer Cells: In Vitro and In Sil	4
Role of Near-IR Sensitive Asymmetric A–DA′D–π–A-type Non-Fullerene Acceptors for Efficient Organic Solar Cells: A Theoretical Insight	4

Evidence for an N-Halohistidyl Intermediate in the Catalytic Cycle of Vanadium Chloroperoxidase (VCPO) and an Artificial Enzyme Derived from VCPO: A Computational Investigation	4
Exploring the Optical and Photovoltaic Changeover for Carbazole-Bridge Push-Pull Switches Against Their Local Excitations and Charge Transfers	4
Exploring the Role of Alpinia officinarum against Acute Myeloid Leukemia using Network Pharmacology, Molecular Docking and Molecular Dynamics Simulation	4
Design, Synthesis, Spectroscopic Characterization, Molecular Docking and Biological Evaluation of 9H-Carbazole Linked 4-Nitrophenol: A DFT Approach	4
Fine-Tuning of the Electronic and Optical Properties of Dodecabenzocoronene through Boron and Nitrogen Doping: A DFT Insight	4
Reactions of Hydroperoxyl Radicals (HO2) with Oxygenated Aromatic Bio-oil Model Compounds	3
In Silico Investigation Targeting the IL-6/JAK-1/TNF-α Pathway in Rheumatoid arthritis: Matricaria chamomilla L. Compounds	3
Deep Neural Networks Predict Inhibitors ofSchistosoma MansoniThioredoxin Glutathione Reductase (SmTGR)	3
Differentially Expressed Genes in Lung Cancer: Molecular Docking of Hypoxanthine Guanine-Phosphoribosyl Transferase with Dibutyl Phthalate	3
Molecular Dynamics Studies of Mixtures of a Deep Eutectic Solvent and Cosolvents	3
Bioinformatics and Molecular Dynamics Studies on the Human DISC1 in Complex with the Ndel1	3
Exploring Key Proteins, Pathways and Oxygen Usage Bias of Proteins and Metabolites in Melanoma	3
In Silico Studies, Design and Synthesis of Novel Fused Pyrimidine Derivatives as a DNA Gyrase Inhibitor and Antibacterial Activity Against Quinolone Resistant Escherichia Coli	3
Deciphering the Selective Targeting of Noncovalent, Wild Type-sparing, and ATP-competitive Tyrosine Kinase Inhibitors to EGFR T790M Gatekeeper Mutant	3
Towards Development of High-Performance Perovskite Solar Cells Based on Pyrrole Materials for Hole Transport Layer by Using Computational Approach	3
Advances in Molecular Modeling of Ion-Protein Interaction Systems Towards Accurate Electrostatics: Methods and Applications	3
The Juxtaposition of Allosteric and Catalytic Inhibition in PLK1: Tradeoff for Chemotherapy and Thermodynamic Profiles of KBJK557 and BI 6727	3
Extensive Study of DFT-Quantum Calculations Based QSAR Modeling of Fused 1,2,4-Triazine Derivatives Revealed Potent CYP1A1 Inhibitors	3
MembIT – A Tool to Calculate Solute Membrane Insertions and Deformations in Molecular Dynamics Simulations	3
New Drug Analogues as Aromatase Inhibitors: A Perspective from High-Throughput Docking and Molecular Dynamics Simulations	3
Synthesis, Electronic, Dynamic Optical and Adsorption (Monte Carlo and Molecular Dynamics) Properties of Cadmium Picolinate Coordination Polymer-2 (Cp-2)	3
Natural Products from Brazilian Biodiversity Explored as Anti-EBV Drug Candidates: In-Silico Database Mining, Docking Computations, Molecular Dynamics and DFT Calculations	3
New Antimicrobial Nitro Heteroaryl-1,3,4-Thiadiazole Derivatives Containing Piperazinyl Benzonitrile Moiety: Synthesis and in silico Study	3
Computational Design of a Multiepitope Vaccine Targeting Rabies Virus Glycoprotein	3
Alkali and Transition Metal-Doped 15-Crown-5 with Enhanced Nonlinear Optical Response: A DFT Study	3
PKAD-2: New Entries and Expansion of Functionalities of the Database of Experimentally Measured pKa’s of Proteins	3
Structural Insights into the Interactions of Belumosudil with Rho-Associated Coiled-Coil Containing Protein Kinases 1 and 2 Based on Molecular Docking, Molecular Dynamics Simulations, and Free Energy	3
Identification of Hub Genes and Potential Drugs in Neurofibromatosis 1: An Integrated Bioinformatics Analysis	3
Neighborhood Path Complex for the Quantitative Analysis of the Structure and Stability of Carboranes	3
AnIn-SilicoApproach to Evaluate the Inhibitory Potency of Selected Hydroxamic Acid Derivatives on Zinc-Dependent Histone Deacetylase Enzyme	3
Designing IL-24-P18 Fusion Protein Through Computational Engineering for Targeted Breast Cancer Therapy	3
Hydroxyethyl urea crystal hydrate: experimental and theoretical study	2
Design and Validation of a Polyunit Epitope Vaccine Against Enterococcus faecium	2
Influence of Pyramidal M20 (M= Cu, Ag and Au) Clusters on SERS and Noncovalent Interactions toward Tuberculosis Drug Pretomanid (PTD): DFT Study	2
Entropy Generation Analysis in Blood-Gold Casson Nanofluid Through Horizontal Wavy Channel with Velocity and Thermal Slips: Applications in Skin Diseases	2
Erratum: Designing Potential Inhibitors of SARS-CoV-2 Mpro Using Deep Learning and Steered Molecular Dynamic Simulations	2
In Silico Discovery of CXCR4 Inhibitors for Targeted Cancer Therapy via Pharmacophore Modeling and Molecular Simulations	2
Harnessing Phytochemistry to Combat Indoleamine 2,3-dioxygenase 1 and Tryptophan 2,3-dioxygenase 2 in Restoring Tryptophan Homeostasis in Ovarian Cancer	2
Feature Selection and Classification Technique for Predicting Lymph Node Metastasis of Papillary Thyroid Carcinoma	2
Investigating the Chemical Diversity of Herg Inhibitors Using Cheminformatics and Machine Learning	2
Testing and Optimizing the Drude Polarizable Force Field for Blocked Amino Acids Based on High-Level Quantum-Mechanical Energy Surfaces	2
Tailoring Optoelectronic Properties of A–D–A Type Nonfullerene Acceptors with Fused Aromatic Thiophene-Furan Bridges for Efficient Organic Photovoltaics	2
Achieving the molecular structural identity and functional characterization of newly Imidazole derivate: Elucidation of quantum computational approach and topological investigation	2
Action Mechanism of Bioactive Compounds from Plants and Spices Mixture as Promising Anticancer Agents: In Silico Drug Design Predictions Targeting Cancer Cell Proliferation Through Cell Cycle A	2
LSDDB: Lysosomal Storage Disorder Database for Lysosomal Proteins and Their Single Amino-Acid Substitutions	2
Investigating the Role of Novel Benzotrithiophene-Based Bat-Shaped Non-Fullerene Acceptors for High Performance Organic Solar Cells	2
Investigating Chlorpromazine’s Role in Attenuating Quorum Sensing and Biofilm in Gram-negative Bacteria	2
Novel Cholesterol-Based Dihydropyrimidinone Derivatives with Potential Biological Activities: An In-silico Investigation	2
DFT Study for Adsorbing of Bromine Monochloride onto BNNT (5,5), BNNT (7,0), BC2NNT (5,5), and BC2NNT (7,0)	2
Fragment Screening and Ligand Breeding in Designing Novel Defibrillators Preventing Alpha Synuclein Tetramer Aggregation in Parkinson’s Disease	2
Pharmacophore-Based Virtual Screening Toward the Discovery of Novel GLUT1 Inhibitors	2
Inhibition of Insulin Amyloid Fibrillation by Salvianolic Acids and Calix[n]arenes: Molecular Docking Insight	2
Solvent-Dependent Spectral Properties in Diverse Solvents, Light Harvesting and Antiviral Properties of Mono-Azo Dye (Direct Yellow-27): A Combined Experimental and Theoretical Study	2
In Silico Studies of (Z)-3-(2-Chloro-4-Nitrophenyl)-5-(4-Nitrobenzylidene)-2-Thioxothiazolidin-4-One Derivatives as PPAR-γ Agonist: Design, Molecular Docking, MM-GBSA Assay, Toxicity Prediction	2
Author Index Volume 21 (2022)	2
Extensive In-silico Target-Ligand Conformational Space Sampling of Garlic-Derived Sulfur Compounds Targeting COVID-19 Infection	2
A Multi-target Study of Natural Compounds in Preventing Neurodegenerative Disease Progression: A Computational Modeling Study	2
Symmetry Breaking and Charge Delocalization as Key Drivers Toward Tuning Electronic, Static and Frequency-Dependent NLO Properties in Alkali Metal-Substituted [Mn; M =Li, Na, K; n =1–4] Tetracyclopent	2
Influence of Iodine Merz–Singh–Kollman Radius on the Calculated Charges and Hydration Free Energies of Iodinated Molecules	2
Microemulsion of Medicago marina Essential Oil: In Vitro Evaluation of Antimicrobial, Antibiofilm, Anticoagulant Effects, and In Silico Studies Involving Molecular Docking and ADM	2
Targeting Pathogenic Desulfovibrio Species with a Novel Multi-Epitope Vaccine: A Reverse Vaccinology and Computational Approach	2
In silico Design of Glyco-D,L-Peptide Antiviral Molecules	2
Machine Learning-Based Drug Repositioning of Novel Human Aromatase Inhibitors Utilizing Molecular Docking and Molecular Dynamic Simulation	2
Schiff Bases from α-ionone with Adenine, Cytosine, and l-leucine Biomolecules: Synthesis, Structural Features, Electronic Structure, and Medicinal Activities	2
Designing a Precision Epitope-Based Vaccine Against Paragonimus westermani Using Immunoinformatics, Biophysical Analysis, and Molecular Modeling Approaches	2
In Silico Investigation of Physicochemical and Nonlinear Optical Properties of Azobenzene-Based Novel Molecules	2
Dual Therapeutic Potential of Novel Cornallegic Acid: In Vitro Anti-inflammatory and ROS Suppression with Computational Insights from Docking, ADMET and DFT Studies	2
Editorial: Special Issue on Polarizable Force Fields for Biomolecular Modelling	2
In-silicoDesign of Curcumin Analogs as Potential Inhibitors of Dengue Virus NS2B/NS3 Protease	2
Engineering and Molecular Dynamics Simulation of DNA Origami–Heparin Nanostructures for Antiviral Applications	2
Chitosomal Encapsulation Enhances the Anticancer Efficacy of a Theobromine Analogue: An Integrated In Silico and In Vitro Study	2
Structural Insights and Drug Repurposing of FDA-Approved Molecules against Human Agmatinase in Cancer Therapy	2
An In Silico Analysis Integrating Bulk and Single-Cells RNA Sequencing to Study the Mechanistic Effects of Umbelliferone in COPD	2
Advancing ASFV Vaccine Development: A Multi-epitope Vaccine Design via in silico Techniques	1
Virtual Screening of Acetylcholinesterase Inhibitors and Modeling of the Web Service of PAChE	1
Seven Compounds from Turmeric Essential Oil Inhibit Three Key Proteins Involved in SARS-CoV-2 Cell Entry and Replication in silico	1
Structure, Spectroscopic Investigation, Molecular Docking andIn vitroCytotoxicity Studies on 4,7-dihydroxycoumarin: A Breast Cancer Drug	1
Emerging Trends on Nanovaccine Administration and Functionalization Strategies for Immunization	1
Understanding Molecular Mechanisms Behind the Anti-Inflammatory Effects of Machilus macrantha (Gulmavu) by Network Pharmacology and Molecular Modeling Approach	1
Variability in SARS-CoV-2 Spike Protein Sequences: Impact on Receptor Binding and Immunotherapeutic Strategies	1

Design, Synthesis, Spectroscopic, Electronic, Biological and MTT Evaluations of Flavone Compound using Density Functional Theory	1
Closed-Loop Deep Brain Stimulation Using a Type of Fixed-Time Sliding Mode Controller for Avoiding Epileptiform Discharge in a Human Cortical Model	1
In Vivo and In Silico Molecular Modeling Studies of Newly Synthesized Pyrazoles for Their Anti-Inflammatory and Analgesic Properties	1
Fragment-Based Protein Structure Prediction, Where Are We Now?	1
A Graph Deep Learning-Based Framework for Drug–Disease Association Identification with Chemical Structure Similarities	1
Prognostic Biomarkers and Virtual Drug Targets for Endometrial Cancer: A Comprehensive Analysis of TCGA Database and Molecular Docking	1
Molecular Docking and Dynamics Identify Potential Drugs to be Repurposed as SARS-CoV-2 Inhibitors	1
Revealing the Potency of Natural Compounds as Dual Kinase Blockers by Structure-Based Modeling and Extensive MD Simulation Strategy	1
Cyanobacterial Metabolites as Promising Neuroprotective Agents by Targeting Phosphoglycerate Kinase 1: Dynamic In Silico Approaches	1
Designing rt-PA Analogs to Release its Trapped Thrombolytic Activity	1
Integrated in Silico–in Vitro Rational Design of Osteogenic Peptides derived from the Armpit Epitope of Human Bone Morphogenetic Proteins	1
Understanding the Relationship between MCP-1 SNP (rs1024611) and VEGF SNP (rs699947) with Aging and Lifestyle Habits via Computational Insights	1
Targeting Epigenetic Regulators Using Machine Learning: Potential Sirtuin 2 Inhibitors	1
Innovative Approach of High-Throughput Screening in the Drug Discovery Quest for Chronic Bronchitis Treatment	1
Signatures of Quantum Interference in the Time Dependence of Charge Transfer in Donor–Bridge–Acceptor Molecules	1
Integrated Strategies for Designing Novel Thiazolidine-2, 4-Dione-Oxazole Derivatives as PPAR-γ Agonists: 3D-QSAR, Virtual Screening and Molecular Dynamics Simulations	1
Computational and in-vitro Investigation of Phytochemicals from Allamanda cathartica as a Potential Candidate for the Treatment of Type 2 Diabetes mellitus	1
Blocking Plasmodium Merozoite Invasion of Red Blood Cells: Molecular Docking Analysis of Small Molecule Inhibitors of the RH5-CyRPA-RIPR Complex	1
Synthesis, Characterization, Density Functional Theory, Monte Carlo, and Molecular Dynamics Simulations of [Ni(Ii)(Tpy)2] Metal Organic Framework and Congo Red Dye Application	1
Synthesis, Molecular Docking, MD Simulation and Evaluation of Anticancer Activity of Novel 1,3,4-Oxadiazole Derivatives against Ehrlich Ascites Carcinoma (EAC) Cell Lines	1
Studies on N-(6-Indazolyl) benzenesulfonamide Derivatives as Potential Anticancer Agents: Integrating Synthesis, In silico Docking, and Molecular Dynamics Simulations	1
Drug Repurposing Approaches for Lassa Virus from Secondary Metabolites of Medicinal Fungi: An Insight from Multifaceted Drug Designing Approaches	1
Acetylenic Sulfones and Acetylenic Sulfonamide Analogs: A Novel and Preferable Antimicrobial Drugs Based on Computational Strategies	1
A Computational Exploration on the Antioxidant Activity of Vanillic Acid and Its Derivatives	1
Machine Learning Approaches to Predict the Selectivity of Compounds against HDAC1 and HDAC6	1
Mechanistic Insights into Thiazolidinones as Anticholinesterase Agents: 3D QSAR Pharmacophore Modeling, Molecular Docking, MD Simulations, and DFT Studies for Alzheimer’s Therapy	1
SARS-CoV-2 Main Protease Inhibitors: Structure-Based Enhancement to Anti-Viral Pre-Clinical GC376 Encourages Further Development	1
Density Functional Theory Computation of the Electronic, Elastic, Phonon, X-ray Spectroscopy, and the Optoelectronic Properties of CsXI3(X: Si, Ge, Sn) Halide Perovskite Materials	1
Anti-Ulcer Potential of Artocarpus lakoocha Phytomolecules: GC-MS, Isolation, Characterization, HPTLC, In-Vitro Bioactivity, In-Silico Profiling, and DFT Studies	1
In Silico Screening for Novel Tyrosine Kinase Inhibitors with Oxindole Scaffold as Anti-Cancer Agents: Design, QSAR Analysis, Molecular Docking and ADMET Studies	1
Informatics Approaches to Identify Potential Biomarkers for Breast Cancer Therapeutic Targets Using Microarray Data	1
Development of Pyrazole Harbouring Novel Leads Against β-Amyloid Protein Fibrillation by in silico Drug Design	1
Inhibition of β-lactamase by Novel Benzothiazole-Coupled Azetidinone Derivatives: A Comprehensive Study Using an In silico and In vitro Approaches Against Multi Drug Resistant Bacteria	1
Identification of Novel Mutant (R132H) Isocitrate Dehydrogenase 1 Inhibitors for Glioma Therapy	1
In SilicoIdentification of Triclosan Derivatives as Potential Inhibitors of MutantMycobacterium tuberculosisInhA	1
Computational Design and Optimization of Anthracene-Based Dyes for High-Efficiency Dye-Sensitized Solar Cells	1
Comprehensive Characterization of dl-Valine: Molecular Structure, Vibrational Analysis, Biological Implication and Molecular Dynamics Simulation	1
In Silico Screening of Phytochemicals Targeting the NF-κB Pathway: A Novel Approach for Pancreatic Cancer Drug Discovery	1
Development of Highly Viscous Multiphase Fluid Flows: Towards an Approximate Analysis	1
In Silico Pharmaco-genomic Analysis and Structural Simulations Unveil Potential of Bumetanide in Mitigating NLGN3 R451C Mutation Effects in Autism Spectrum Disorder	1
Spectroscopic and Theoretical Insights on Azulene-p-chloranil Charge Transfer Interaction in Solution	1
Molecular Docking Analysis of the Phytochemicals from Tinospora Cordifolia as Potential Inhibitor Against Multi Targeted SARS-CoV-2 & Cytokine Storm	1
Random Forests Regression and Rescoring Strategy for Identifying Inhibitors of Ubiquitin Specific Protease-7	1
Theoretical Studies on the Relationship between Aromaticity and Electron Transport Properties of Analogous [10]-Annulene Derivatives	1
Exploring Degree-Based Topological Co-Indices and Their Statistical Analysis for Cubic Zirconia Network	1
Unveiling the Carbon Nitride (C24 N24) Nanocage as a Rapid and Selective Electrochemical Sensor for Chemotherapeutic Agents Hydroxyurea and Nitrosourea: A DFT Study	1
Elucidation of Conformational Dynamics of MDM2 and Alterations Induced Upon Inhibitor Binding Using Elastic Network Simulations and Molecular Docking	1
Integrative Computational Design of PD-L1 Inhibitors, Utilizing MD Simulations and DFT Studies to Guide Cancer Treatment through Atomic and Electronic Properties	1
Metallophthalocyanines for PDT Applications: A DFT Study	1
The Role of Quadratic-Linearly Radiating Heat Source with Carreau Nanofluid and Exponential Space-Dependent Past a Cone and a Wedge: A Medical Engineering Application and Renewable Energy	1
Machine Learning-Enabled Network Biology Analysis for Biomarker Discovery: Uncovering Molecular Interactions between Endocrine-Disrupting Chemicals and Hormone-Sensitive Cancers	1
A Computational Perspective into Binding Mechanism of a potent FAK Inhibitor as Anticancer Drug Candidate: Insights from Molecular Dynamics Simulations	1
Synthesis, Characterization, Molecular Docking, and DFT Studies of 2,3,5-Trisubstituted-1,3,4-Oxadiazol-3(2H)-yl Methanone Derivatives	1
In Silico Investigation of Eleusine coracana Phytocompounds as Prostate Cancer Therapeutics Targeting Heat Shock Protein 90 Alpha Family Protein	1
Synthesis, Characterization, Antioxidant and DFT Studies of Some Novel Schiff Base Compounds	1
Computational Insights into Structural, Optoelectronic and Charge Transfer Properties of Monocarbonyl Curcumin Derivatives for Biomedical and Photonic Applications	1
Targeting the ASPM Calponin Homology Domain in Glioblastoma: A Multifaceted Approach for Drug Repurposing and Therapeutic Intervention	1