Journal of Computational Biophysics and Chemistry

Article	Citations
GC-MS Analysis, Molecular Docking, Dynamics and ADMET Profiling of Algerian Origanum vulgare Essential Oil Compounds as Potential COVID-19 Inhibitors	79
A Computational Investigation of the Glycolysis Reaction–Diffusion System via Radial Basis Function Neural Networks	55
Coumarin Prevents the Oligomerization and Aggregation of Amylid β: Deciphering the Mode of Action using Molecular Simulations	47
Adenine Quadruplexes Show Surprising Stability: Potential Implications for SARS-CoV-2	38
Accurate Modeling of RNA Hairpins Through the Explicit Treatment of Electronic Polarizability with the Classical Drude Oscillator Force Field	25
Virtual Screening-Based Identification of Potent DENV-3 RdRp Protease Inhibitors via In-House Usnic Acid Derivative Database	23
The Impact of Centrality Measures in Protein–Protein Interaction Networks: Tools, Databases, Challenges and Future Directions	21
Theoretical Exploration of the Antioxidant Activity, Chemopreventive, and Antineoplastic Potentials of Molecules Present in Morinda lucida, Momordica charantia, and Vernonanthura polyanthes<	20
Structural Modification of Aceclofenac to Design Enhanced COX-2 Inhibitors: A Medicinal and Toxicological Study	20
Poncirin Protects Against LPS-induced Acute Lung Injury: Targeting MAPKs/NF-kB Signaling Using In Vivo, Molecular Docking, MD Simulation and MM-PBSA/GBSA Studies	19
Integrative Computational Modeling of a Multi-Epitope Vaccine to Fight Periodontal Diseases, Oral and Extra-Oral Malignancies	19
Identification of Potent ABL Inhibitors from Coumestrol: An Integrative In Silico Approach	18
Utilizing Non-β-Lactam Antibiotics to Combat Antimicrobial Resistance by Targeting Multiple Virulence Factors of Pseudomonas aeruginosa	17
Pharmacokinetics, Molecular Modeling and In vitro Investigation of 4-(2-Amino-2-Carboxyethyl) Imidazole against Esophagogastric Junction Adenocarcinoma	16
Role of Thiophene-Based Halogenated Non-Fused Ring Containing Acceptor Molecules for Efficient Organic Photovoltaics	16
In Silico Approaches to Reveal Structural Insights, Stability and Catalysis of Bacillus-Derived α-Amylases Prior to Advance Lab Experiments	15
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 Studie	15
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	14
MLBKFD: Probabilistic Model Methods to Infer Pseudo Trajectories from Single-cell Data	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	13
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	12
Computational Screening of Potential Fatty Acid Synthase Inhibitors as Broad-Spectrum Antiviral Agents	12
HCMdrugs: A Web-Based Database Cataloging the Drugs Available for the Treatment of Hypertrophic Cardiomyopathy	11
Tuning of Optoelectronic Characteristics of Quinoxalineimide-based Novel Non-Fullerene Acceptors for Organic Photovoltaic Applications	11
Author Index Volume 22 (2023)	10

Exploring the Genetic and Molecular Connection between Autism and Huntington’s Disease via Transcriptomics and Biological Interaction Networks Analysis	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	10
Systems Biology and Molecular Dynamics Approach for Identifying Synergistic Drug Combinations in Cancer Therapy	10
Terpenoid-Based Inhibition of SQLE: Mechanistic Computational and Experimental Insights into Targeting Cholesterol Biosynthesis	9
Computational Exploration of Berrie’s Anthocyanin as a Novel Angiotensin-Converting Enzyme Inhibitor	9
Application of multi-omics and chemoinformatics to analyze oncogenic roles and assess potential inhibitors for NCAPG	9
Computational Exploration of Atriplex halimus Phytocompounds: A Targeted Approach Toward Inhibiting SARS-CoV-2	9
Leveraging Pan-Genomics, Subtractive Proteomics and Molecular Modeling to Identify Potential Drug Targets and Phytochemical Inhibitors for Leprosy Treatment	9
Selectivity Mechanism of Hsp90 Isoform Inhibition Through Computational Investigation	8
Integrated Virtual Screening of Anthraquinone Derivatives for Anticancer Drug Discovery	8
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))	8
Entropy Generation Analysis on MHD Ag+Cu/Blood Tangent Hyperbolic Hybrid Nanofluid Flow Over a Porous Plate	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
Selective Targeting of SARS-CoV-2 Mpro with Novel Ebsulfur-Based Compounds: A Computational Drug Discovery Approach Combining Molecular Dynamics and DFT Simulations	7
Computational Analysis of Mutations in WNT10A Gene and Its Structural and Functional Consequences in Tooth Agenesis	7
Spatially Resolved Transcriptomic Profiling of PRAME Oncogene Expression in Skin Cutaneous Melanoma: Elucidating Dermato-Oncology Therapy through Molecular Docking	7
AI in PPI for Analysis of Viral Pathogens in Protein Complex Identification	7
Molecular Modeling Studies to Mimic the Binding Hypothesis of NEU3 Sialidase and EGFR in Nonsmall Cell Lung Carcinoma	7
Deciphering Genetic Associations: Insights into Common Molecular Pathways in Duchenne Muscular Dystrophy and Cerebral Palsy	7
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
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	6
Inferring Transcriptional Bursting Kinetics Using Gene Expression Model with Memory and Crosstalk from scRNA-seq Data	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
Molybdenum Carbonyl Complexes with Benzimidazole Derivatives Against SARS-CoV-2 by Molecular Docking and DFT/TDDFT Methods	6
Newly Identified COVID-19 Drug Candidates Based on Computational Strategies	5
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
Exploring the Role of Alpinia officinarum against Acute Myeloid Leukemia using Network Pharmacology, Molecular Docking and Molecular Dynamics Simulation	5
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	5
Usnic Acid as a Potential Free Radical Scavenger and its Inhibitory Activity Toward SARS-CoV-2 Proteins	5
Design, Synthesis, Biological Assessment, and Computational Analysis of Sulfathiazole Schiff Bases	5
Elucidating the Potential of Isatin Derivatives as Antimicrobial Agents: DFT Calculations and MD Simulations	5
In silico High-Throughput Screening of ZINC Database of Natural Compounds to Identify Novel Histone Deacetylase Inhibitors	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
Persistent Magnitude for the Quantitative Analysis of the Structure and Stability of Carboranes	5
Evaluation of Small Molecule Binding to the Polo-Box Domain of PLK1 at the Molecular Level	5
Designing Potential Inhibitors of SARS-CoV-2 Mpro Using Deep Learning and Steered Molecular Dynamic Simulations	5
Discovery of Potential Natural STAT3 Inhibitors: An in silico Molecular Docking and Molecular Dynamics Study	5
Computational Analysis and Molecular Design of Aromatic Stacking System Between Human ARTD2 Catalytic Domain and its Small-Molecule Inhibitors and Peptidic Ligands	5
Computational Studies of Multi-Target Directed Ligands Against Acetylcholinesterase, Butyrylcholinesterase and Amyloid Beta as Potential Anti-Alzheimer’s Agents	4
Perfluorobiphenyl-Based Fluorescent Dyes and NLO-Phoric Systems: Unveiling Charge Transfer Dynamics and Nonlinear Optical Properties for Advanced Electro-Optic Applications	4
Design, Synthesis, Spectroscopic Characterization, Molecular Docking and Biological Evaluation of 9H-Carbazole Linked 4-Nitrophenol: A DFT Approach	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
Exploring the Optical and Photovoltaic Changeover for Carbazole-Bridge Push-Pull Switches Against Their Local Excitations and Charge Transfers	4
Insight with Crystallization, Quantum Computation, Hirshfeld, ELF/LOL and Molecular Docking of Syringic Acid Nicotinamide Cocrystal as Potent Mycobacterium Tuberculosis Inhibitor	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
Fine-Tuning of the Electronic and Optical Properties of Dodecabenzocoronene through Boron and Nitrogen Doping: A DFT Insight	4
Virtual Screening and Molecular Docking Analysis of Degradation Products of Curcumin as Inhibitors of EGFR	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
Role of Near-IR Sensitive Asymmetric A–DA′D–π–A-type Non-Fullerene Acceptors for Efficient Organic Solar Cells: A Theoretical Insight	4
3D-QSAR and Molecular Docking Studies of Novel GPR52 Agonists	4
Computational Insight into Electronic, Optical and Photophysical Properties of Small Compounds for Solar Cell Applications	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
Gen-AI Methods, Molecular Docking and Molecular Dynamics Simulations for Identification of Novel Inhibitors of MmPL3 Transporter of Mycobacterium tuberculosis	4
Computational Design of a Multiepitope Vaccine Targeting Rabies Virus Glycoprotein	3
Investigating Chlorpromazine’s Role in Attenuating Quorum Sensing and Biofilm in Gram-negative Bacteria	3
Exploring Key Proteins, Pathways and Oxygen Usage Bias of Proteins and Metabolites in Melanoma	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
AnIn-SilicoApproach to Evaluate the Inhibitory Potency of Selected Hydroxamic Acid Derivatives on Zinc-Dependent Histone Deacetylase Enzyme	3
Natural Products from Brazilian Biodiversity Explored as Anti-EBV Drug Candidates: In-Silico Database Mining, Docking Computations, Molecular Dynamics and DFT Calculations	3
PKAD-2: New Entries and Expansion of Functionalities of the Database of Experimentally Measured pKa’s of Proteins	3
Deep Neural Networks Predict Inhibitors ofSchistosoma MansoniThioredoxin Glutathione Reductase (SmTGR)	3
Advances in Molecular Modeling of Ion-Protein Interaction Systems Towards Accurate Electrostatics: Methods and Applications	3
In Silico Investigation Targeting the IL-6/JAK-1/TNF-α Pathway in Rheumatoid arthritis: Matricaria chamomilla L. Compounds	3
Bioinformatics and Molecular Dynamics Studies on the Human DISC1 in Complex with the Ndel1	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
Entropy Generation Analysis in Blood-Gold Casson Nanofluid Through Horizontal Wavy Channel with Velocity and Thermal Slips: Applications in Skin Diseases	3
Identification of Hub Genes and Potential Drugs in Neurofibromatosis 1: An Integrated Bioinformatics Analysis	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
Synthesis, Electronic, Dynamic Optical and Adsorption (Monte Carlo and Molecular Dynamics) Properties of Cadmium Picolinate Coordination Polymer-2 (Cp-2)	3
The Juxtaposition of Allosteric and Catalytic Inhibition in PLK1: Tradeoff for Chemotherapy and Thermodynamic Profiles of KBJK557 and BI 6727	3
Differentially Expressed Genes in Lung Cancer: Molecular Docking of Hypoxanthine Guanine-Phosphoribosyl Transferase with Dibutyl Phthalate	3
Towards Development of High-Performance Perovskite Solar Cells Based on Pyrrole Materials for Hole Transport Layer by Using Computational Approach	3
Deciphering the Selective Targeting of Noncovalent, Wild Type-sparing, and ATP-competitive Tyrosine Kinase Inhibitors to EGFR T790M Gatekeeper Mutant	3
In silico Design of Glyco-D,L-Peptide Antiviral Molecules	3
Machine Learning-Based Drug Repositioning of Novel Human Aromatase Inhibitors Utilizing Molecular Docking and Molecular Dynamic Simulation	3
New Antimicrobial Nitro Heteroaryl-1,3,4-Thiadiazole Derivatives Containing Piperazinyl Benzonitrile Moiety: Synthesis and in silico Study	3
In Vitro Biological Screening and In Silico Molecular Modeling Studies of Thiadiazole-Bearing Benzoxazole Derivatives as Promising Acetylcholinesterase and Butyrylcholinesterase Inhibito	3
Molecular Dynamics Studies of Mixtures of a Deep Eutectic Solvent and Cosolvents	3
Designing IL-24-P18 Fusion Protein Through Computational Engineering for Targeted Breast Cancer Therapy	3
Reactions of Hydroperoxyl Radicals (HO2) with Oxygenated Aromatic Bio-oil Model Compounds	3
Multi-omics data integration via low-rank representation and data merging for cancer subtypes identification	3
Alkali and Transition Metal-Doped 15-Crown-5 with Enhanced Nonlinear Optical Response: A DFT Study	3
Pharmacophore-Based Discovery of Licoisoflavanone as a Dual CXCR4/CXCR7 Inhibitor for Coronary Artery Disease: Integration of Traditional Chinese Medicine and Modern Computational Approaches	3
In Silico Investigation of Physicochemical and Nonlinear Optical Properties of Azobenzene-Based Novel Molecules	2
Investigating the Chemical Diversity of Herg Inhibitors Using Cheminformatics and Machine Learning	2
Design and Validation of a Polyunit Epitope Vaccine Against Enterococcus faecium	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
Investigating the Role of Novel Benzotrithiophene-Based Bat-Shaped Non-Fullerene Acceptors for High Performance Organic Solar Cells	2
Engineering and Molecular Dynamics Simulation of DNA Origami–Heparin Nanostructures for Antiviral Applications	2
Pharmacophore-Based Virtual Screening Toward the Discovery of Novel GLUT1 Inhibitors	2
Influence of Iodine Merz–Singh–Kollman Radius on the Calculated Charges and Hydration Free Energies of Iodinated Molecules	2
Influence of Pyramidal M20 (M= Cu, Ag and Au) Clusters on SERS and Noncovalent Interactions toward Tuberculosis Drug Pretomanid (PTD): DFT Study	2
New Drug Analogues as Aromatase Inhibitors: A Perspective from High-Throughput Docking and Molecular Dynamics Simulations	2
Novel Cholesterol-Based Dihydropyrimidinone Derivatives with Potential Biological Activities: An In-silico Investigation	2
Editorial: Special Issue on Polarizable Force Fields for Biomolecular Modelling	2
Feature Selection and Classification Technique for Predicting Lymph Node Metastasis of Papillary Thyroid Carcinoma	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
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
Chitosomal Encapsulation Enhances the Anticancer Efficacy of a Theobromine Analogue: An Integrated In Silico and In Vitro Study	2
Testing and Optimizing the Drude Polarizable Force Field for Blocked Amino Acids Based on High-Level Quantum-Mechanical Energy Surfaces	2
An In Silico Analysis Integrating Bulk and Single-Cells RNA Sequencing to Study the Mechanistic Effects of Umbelliferone in COPD	2
Structural Insights and Drug Repurposing of FDA-Approved Molecules against Human Agmatinase in Cancer Therapy	2
In Silico Discovery of CXCR4 Inhibitors for Targeted Cancer Therapy via Pharmacophore Modeling and Molecular Simulations	2
Achieving The Molecular Structural Identity and Functional Characterization of Newly Imidazole Derivative: Elucidation of Quantum Computational Approach and Topological Investigation	2
Neighborhood Path Complex for the Quantitative Analysis of the Structure and Stability of Carboranes	2
Fragment Screening and Ligand Breeding in Designing Novel Defibrillators Preventing Alpha Synuclein Tetramer Aggregation in Parkinson’s Disease	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
Erratum: Designing Potential Inhibitors of SARS-CoV-2 Mpro Using Deep Learning and Steered Molecular Dynamic Simulations	2
In-silicoDesign of Curcumin Analogs as Potential Inhibitors of Dengue Virus NS2B/NS3 Protease	2
Schiff Bases from α-ionone with Adenine, Cytosine, and l-leucine Biomolecules: Synthesis, Structural Features, Electronic Structure, and Medicinal Activities	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
A Multi-target Study of Natural Compounds in Preventing Neurodegenerative Disease Progression: A Computational Modeling Study	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
LSDDB: Lysosomal Storage Disorder Database for Lysosomal Proteins and Their Single Amino-Acid Substitutions	2
DFT Study for Adsorbing of Bromine Monochloride onto BNNT (5,5), BNNT (7,0), BC2NNT (5,5), and BC2NNT (7,0)	2
Hydroxyethyl Urea Crystal Hydrate: Experimental and Theoretical Study	2
Targeting Pathogenic Desulfovibrio Species with a Novel Multi-Epitope Vaccine: A Reverse Vaccinology and Computational Approach	2
Synthesis, Structural Elucidation, Supramolecular Assembly Exploration and DFT Study of a New Ketohydrazone Derivative	2
Computational and experimental validation of anti-LPS-induced Alzheimer's disease effects of Pterocarpus mildbraedii and its compounds: Combining network pharmacology, molecular docking, in	1
Understanding the Relationship between MCP-1 SNP (rs1024611) and VEGF SNP (rs699947) with Aging and Lifestyle Habits via Computational Insights	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
Development of Highly Viscous Multiphase Fluid Flows: Towards an Approximate Analysis	1
Fragment-Based Protein Structure Prediction, Where Are We Now?	1
Design and Discovery of Novel Quinazoline Derivatives as HER2 Inhibitors for Targeted Cancer Therapy	1
Emerging Trends on Nanovaccine Administration and Functionalization Strategies for Immunization	1

Harnessing Phytochemistry to Combat Indoleamine 2,3-dioxygenase 1 and Tryptophan 2,3-dioxygenase 2 in Restoring Tryptophan Homeostasis in Ovarian Cancer	1
Integrative Computational Design of PD-L1 Inhibitors, Utilizing MD Simulations and DFT Studies to Guide Cancer Treatment through Atomic and Electronic Properties	1
A Graph Deep Learning-Based Framework for Drug–Disease Association Identification with Chemical Structure Similarities	1
Informatics Approaches to Identify Potential Biomarkers for Breast Cancer Therapeutic Targets Using Microarray Data	1
Synthesis, Characterization, Antioxidant and DFT Studies of Some Novel Schiff Base Compounds	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
Elucidation of Conformational Dynamics of MDM2 and Alterations Induced Upon Inhibitor Binding Using Elastic Network Simulations and Molecular Docking	1
Comprehensive Characterization of dl-Valine: Molecular Structure, Vibrational Analysis, Biological Implication and Molecular Dynamics Simulation	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 Silico Screening for Novel Tyrosine Kinase Inhibitors with Oxindole Scaffold as Anti-Cancer Agents: Design, QSAR Analysis, Molecular Docking and ADMET Studies	1
Machine Learning-Enabled Network Biology Analysis for Biomarker Discovery: Uncovering Molecular Interactions between Endocrine-Disrupting Chemicals and Hormone-Sensitive Cancers	1
Understanding Molecular Mechanisms Behind the Anti-Inflammatory Effects of Machilus macrantha (Gulmavu) by Network Pharmacology and Molecular Modeling Approach	1
Targeting the ASPM Calponin Homology Domain in Glioblastoma: A Multifaceted Approach for Drug Repurposing and Therapeutic Intervention	1
Integrated in Silico–in Vitro Rational Design of Osteogenic Peptides derived from the Armpit Epitope of Human Bone Morphogenetic Proteins	1
In Silico Screening of Phytochemicals Targeting the NF-κB Pathway: A Novel Approach for Pancreatic Cancer Drug Discovery	1
Computational Insights into Structural, Optoelectronic and Charge Transfer Properties of Monocarbonyl Curcumin Derivatives for Biomedical and Photonic Applications	1
Seven Compounds from Turmeric Essential Oil Inhibit Three Key Proteins Involved in SARS-CoV-2 Cell Entry and Replication in silico	1
Mechanistic Insights into Thiazolidinones as Anticholinesterase Agents: 3D QSAR Pharmacophore Modeling, Molecular Docking, MD Simulations, and DFT Studies for Alzheimer’s Therapy	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
Prognostic Biomarkers and Virtual Drug Targets for Endometrial Cancer: A Comprehensive Analysis of TCGA Database and Molecular Docking	1
Anti-Ulcer Potential of Artocarpus lakoocha Phytomolecules: GC-MS, Isolation, Characterization, HPTLC, In-Vitro Bioactivity, In-Silico Profiling, and DFT Studies	1
Blocking Plasmodium Merozoite Invasion of Red Blood Cells: Molecular Docking Analysis of Small Molecule Inhibitors of the RH5-CyRPA-RIPR Complex	1
In Silico Pharmaco-genomic Analysis and Structural Simulations Unveil Potential of Bumetanide in Mitigating NLGN3 R451C Mutation Effects in Autism Spectrum Disorder	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
Computational and in-vitro Investigation of Phytochemicals from Allamanda cathartica as a Potential Candidate for the Treatment of Type 2 Diabetes mellitus	1
In Silico Investigation of Eleusine coracana Phytocompounds as Prostate Cancer Therapeutics Targeting Heat Shock Protein 90 Alpha Family Protein	1
A Computational Exploration on the Antioxidant Activity of Vanillic Acid and Its Derivatives	1
Metallophthalocyanines for PDT Applications: A DFT Study	1
Designing rt-PA Analogs to Release its Trapped Thrombolytic Activity	1
Molecular Docking and Dynamics Identify Potential Drugs to be Repurposed as SARS-CoV-2 Inhibitors	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
Innovative Approach of High-Throughput Screening in the Drug Discovery Quest for Chronic Bronchitis Treatment	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
Integrated Strategies for Designing Novel Thiazolidine-2, 4-Dione-Oxazole Derivatives as PPAR-γ Agonists: 3D-QSAR, Virtual Screening and Molecular Dynamics Simulations	1
Random Forests Regression and Rescoring Strategy for Identifying Inhibitors of Ubiquitin Specific Protease-7	1
Virtual Screening of Acetylcholinesterase Inhibitors and Modeling of the Web Service of PAChE	1
Development of Pyrazole Harbouring Novel Leads Against β-Amyloid Protein Fibrillation by in silico Drug Design	1
Tailoring Optoelectronic Properties of A–D–A Type Nonfullerene Acceptors with Fused Aromatic Thiophene-Furan Bridges for Efficient Organic Photovoltaics	1
Revealing the Potency of Natural Compounds as Dual Kinase Blockers by Structure-Based Modeling and Extensive MD Simulation Strategy	1
Spectroscopic and Theoretical Insights on Azulene-p-chloranil Charge Transfer Interaction in Solution	1
Computational Analysis of Novel Broad-Absorption Donor–π–Acceptor Triphenylamine-Based Dye Molecules for High-Efficiency Dye-Sensitized Solar Cells	1
Computational Design and Optimization of Anthracene-Based Dyes for High-Efficiency Dye-Sensitized Solar Cells	1
Cyanobacterial Metabolites as Promising Neuroprotective Agents by Targeting Phosphoglycerate Kinase 1: Dynamic In Silico Approaches	1
SARS-CoV-2 Main Protease Inhibitors: Structure-Based Enhancement to Anti-Viral Pre-Clinical GC376 Encourages Further Development	1
Advancing ASFV Vaccine Development: A Multi-epitope Vaccine Design via in silico Techniques	1
GPS: A Computational Intelligence based Tool for the Discovery of G4 Motifs with their Folding Status from G4Seq data	1
Structure, Spectroscopic Investigation, Molecular Docking andIn vitroCytotoxicity Studies on 4,7-dihydroxycoumarin: A Breast Cancer Drug	1
Synthesis, Characterization, Molecular Docking, and DFT Studies of 2,3,5-Trisubstituted-1,3,4-Oxadiazol-3(2H)-yl Methanone Derivatives	1
Design, Synthesis, Spectroscopic, Electronic, Biological and MTT Evaluations of Flavone Compound using Density Functional Theory	1
Machine Learning Approaches to Predict the Selectivity of Compounds against HDAC1 and HDAC6	1
A Computational Perspective into Binding Mechanism of a potent FAK Inhibitor as Anticancer Drug Candidate: Insights from Molecular Dynamics Simulations	1
Identification of Novel Mutant (R132H) Isocitrate Dehydrogenase 1 Inhibitors for Glioma Therapy	1
Acetylenic Sulfones and Acetylenic Sulfonamide Analogs: A Novel and Preferable Antimicrobial Drugs Based on Computational Strategies	1
Designing a Precision Epitope-Based Vaccine Against Paragonimus westermani Using Immunoinformatics, Biophysical Analysis, and Molecular Modeling Approaches	1
Erratum: SARS-CoV-2 Main Protease Inhibitors: Structure-Based Enhancement to Anti-Viral Pre-Clinical GC376 Encourages Further Development	0
Graph-Based Bidirectional Transformer Decision Threshold Adjustment Algorithm for Class-Imbalanced Molecular Data	0
Exploring 5-Nitro-N-phenyl-3-(phenylamino)-1H-indazole-1-carboxamide (5-NPIC) Derivatives as Anticancer Agents: Synthesis, Docking and Molecular Dynamics Insights	0
Modeling of Conjugated Core-Based Non-Fullerene Acceptor Materials for Organic Photovoltaic Applications	0
A DFT Study of Bridge-Driven Engineering of Non-Fullerene-Based Acceptors for Efficacious Organic Solar Cell Applications	0
Adsorption, Sensor Properties, AIM Analysis, Docking of an Anticancer Drug Benzamide on Nanocones: SERS, Solvent Effects and DFT Investigation	0
A Comprehensive Journey of a Vanillic Aldehyde-Chloroaniline Schiff Base from Solvent-Free Synthesis to Electronic Structure, In Silico and In Vitro Biological Analysis	0
Cobalt(II) Complex Constructed from Pyrazinecarboxamide and Aromatic Carboxylic Acid: Synthesis, Single Crystal XRD Along with Computational Study	0
Development of a Novel CYP3A4 Classifier Model via Site of Metabolism (SOM)-based Molecular Docking, Multivariate Analysis and Molecular Dynamics of Known Substrates and Inhibitors	0
In silico screening of dual mGluR7/8 agonists as a plausible potential treatment for ASD: virtual screening, molecular docking, ADMET predictions, molecular dynamics, and MM-PBSA calculations	0
Statistical Method of Deducting Activation Energies for the Steam Methane Reforming Reactions	0
SeBPPI: A Sequence-Based Protein–Protein Binding Predictor	0
Computational Analysis and Rational Design of N-Substituting Perturbation on the Affinity and Specificity of Pediatric Fyn SH3–Peptoid Interaction	0
Assessments of Variational Autoencoder in Protein Conformation Exploration	0
Electroosmosis Augmented MHD Third-Grade Fluid with Slip and Variable Properties: An Application for Blood Flow in Arteries	0
Deep Sequence Models for Ligand-Based Virtual Screening	0
A Closer Look at the Isomerization of 5-Androstene-3,17-Dione to 4-Androstene-3,17-Dione in Ketosteroid Isomerase	0
Exploring the Molecular Impact of Achillea arabica on Hepatocellular Carcinoma: A Computational Study	0
A Comprehensive Analysis of Human CYP3A4 Crystal Structures as a Potential Tool for Molecular Docking-Based Site of Metabolism and Enzyme Inhibition Studies	0
Molecular Interaction Analysis of SPARC–Collagen with Human Serum Albumin	0
PDE4D Inhibitors In Chronic Obstructive Pulmonary Disease: A Computational Exploration Of Natural Products	0
Computational Methods Compliment Modern Ultrafast Spectroscopic Techniques in Photoactive Biological Systems	0
A Geometric Complementarity-Based Tool for Protein–Protein Docking	0
Computational Screening of Styryl Lactone Compounds Isolated from Goniothalamus Species to Identify Potential Inhibitors for Dengue Virus	0
Editorial: Special Issue on Graph Representation Learning in Drug Repositioning	0
A Mini-Review on the Insight into the Effect of Natural and Synthetic α,β-Unsaturated Carbonyl-Containing Compounds on PI3K/AKT/mTOR Signaling Pathways to Treat Breast Cancer	0
Negishi or Suzuki–Miyaura Pd-Catalyzed Cross-Coupling Reaction: Which Reaction Mechanism is Ahead for the Formation of Well-Known Anticancer Drug Combretastatin A-4 Analogue?	0
The Effects of Metal Ions and Nucleotides on the Conformation of Actin	0
Investigating Enzyme Biochemistry by Deep Learning: A Computational Tool for a New Era	0
Investigation on 5-Isopropyl-2-Methylphenol via Quantum Chemicals, Pharmacokinetics, Molecular Docking and Cytotoxicity Evaluation Against Breast Cancer	0
Recent Developments in Polarizable Molecular Dynamics Simulations of Electrolyte Solutions	0
Structural Modification of BODIPY Molecules with Outstanding Photovoltaic Properties for Organic Solar Cells	0
A Computational Biophysical Model for Use in Ophthalmology	0
Anti-Tuberculous Drug Copper Pyrazinamide: Synthesis, Characterization, Theoretical DFT, Bioactivity and Toxicity Studies in the Liver	0
Molecular Interactions Between Hexanal Schiff Bases and Boron Nanocages: A DFT Approach	0
Enhancing Power Conversion Efficiency Above 17% Through End-group Engineering of thieno[3,2-b]thiophene and 2,4,6-triisopropylphenyl-based Nonfused-ring Electron Acceptors for Organic Photovoltaics: A	0
Tissue-Specific Anticancer Peptide Prediction Using Machine Learning and Pfeature Descriptors	0
In Silico Molecular Docking Approach and In Vitro Antioxidant and Antimicrobial Activity of Physalis angulata L. Extract	0
Insights into Molecular Mechanism of Nicotine Addiction Based on Network Pharmacology and Molecular Docking Strategy	0