Journal of Computational Biophysics and Chemistry

Article	Citations
Integrative Computational Modeling of a Multi-Epitope Vaccine to Fight Periodontal Diseases, Oral and Extra-Oral Malignancies	84
Structural Modification of Aceclofenac to Design Enhanced COX-2 Inhibitors: A Medicinal and Toxicological Study	66
The Impact of Centrality Measures in Protein–Protein Interaction Networks: Tools, Databases, Challenges and Future Directions	41
GC-MS Analysis, Molecular Docking, Dynamics and ADMET Profiling of Algerian Origanum vulgare Essential Oil Compounds as Potential COVID-19 Inhibitors	33
Theoretical Exploration of the Antioxidant Activity, Chemopreventive, and Antineoplastic Potentials of Molecules Present in Morinda lucida, Momordica charantia, and Vernonanthura polyanthes<	29
A Computational Investigation of the Glycolysis Reaction–Diffusion System via Radial Basis Function Neural Networks	27
Coumarin Prevents the Oligomerization and Aggregation of Amylid β: Deciphering the Mode of Action using Molecular Simulations	24
Celebrating 25 Years: Promoting and Disseminating Computational Biophysics and Chemistry	22
Oxazinyl-Thiazolidinone Hybrids: Integrated Synthesis, Anticancer Activity, Molecular Docking and In-silico Pharmacokinetic Evaluation	21
Deciphering the Effects of Pterocarpus mildbraedii and Pterocarpus soyauxii Against Sars-CoV-2 and HIV Coi	20
Poncirin Protects Against LPS-induced Acute Lung Injury: Targeting MAPKs/NF-kB Signaling Using In vivo , Molecular Docking, MD Simulation and MM-PBSA/GBS	20
In Silico Pharmacological Evaluation of Azadirachta indica Phytochemicals Targeting Thalassemia-Associated Genes and Proteins	19
Computational Screening of Potential Fatty Acid Synthase Inhibitors as Broad-Spectrum Antiviral Agents	18
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	18
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	16
HCMdrugs: A Web-Based Database Cataloging the Drugs Available for the Treatment of Hypertrophic Cardiomyopathy	15
Utilizing Non-β-Lactam Antibiotics to Combat Antimicrobial Resistance by Targeting Multiple Virulence Factors of Pseudomonas aeruginosa	14
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	14
Role of Thiophene-Based Halogenated Non-Fused Ring Containing Acceptor Molecules for Efficient Organic Photovoltaics	14
Pharmacokinetics, Molecular Modeling and In vitro Investigation of 4-(2-Amino-2-Carboxyethyl) Imidazole against Esophagogastric Junction Adenocarcinoma	13
MLBKFD: Probabilistic Model Methods to Infer Pseudo Trajectories from Single-cell Data	13
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
Identification of Potent ABL Inhibitors from Coumestrol: An Integrative In Silico Approach	12
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	11
Kinase Inhibitor Intervention on JIIIabc-IRES: A Novel Therapeutic Angle in HCV-Associated HCC	11

Leveraging Pan-Genomics, Subtractive Proteomics and Molecular Modeling to Identify Potential Drug Targets and Phytochemical Inhibitors for Leprosy Treatment	11
Exploring the Genetic and Molecular Connection between Autism and Huntington’s Disease via Transcriptomics and Biological Interaction Networks Analysis	11
Author Index Volume 22 (2023)	11
Systems Biology and Molecular Dynamics Approach for Identifying Synergistic Drug Combinations in Cancer Therapy	10
Computational Exploration of Atriplex halimus Phytocompounds: A Targeted Approach Toward Inhibiting SARS-CoV-2	10
Tuning of Optoelectronic Characteristics of Quinoxalineimide-based Novel Non-Fullerene Acceptors for Organic Photovoltaic Applications	10
Natural Product-Derived Disruption of the HIV-1 Integrase–LEDGF/p75 Complex: Molecular Insights into the Inhibitory Potential of Guanipiperazine B	10
Terpenoid-Based Inhibition of SQLE: Mechanistic Computational and Experimental Insights into Targeting Cholesterol Biosynthesis	10
Entropy Generation Analysis on MHD Ag+Cu/Blood Tangent Hyperbolic Hybrid Nanofluid Flow Over a Porous Plate	9
Optimization of 1-(Difluoromethyl)-6-(1H2 Imidazol-5-yl) Imidazo[1,5-a] Pyrazin-8(7H)-One Frameworks as Promising Cholinesterase Inhibitors for Treating Alzheimer’s Disease	9
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))	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
Integrated Virtual Screening of Anthraquinone Derivatives for Anticancer Drug Discovery	9
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
Computational Analysis of Mutations in WNT10A Gene and Its Structural and Functional Consequences in Tooth Agenesis	8
AI in PPI for Analysis of Viral Pathogens in Protein Complex Identification	8
Selectivity Mechanism of Hsp90 Isoform Inhibition Through Computational Investigation	8
Selective Targeting of SARS-CoV-2 Mpro with Novel Ebsulfur-Based Compounds: A Computational Drug Discovery Approach Combining Molecular Dynamics and DFT Simulations	8
Leveraging Subtractive Genomics to Combat Visceral Leishmaniasis: New Insights into Vaccine and Drug Target Identification	8
Deciphering Genetic Associations: Insights into Common Molecular Pathways in Duchenne Muscular Dystrophy and Cerebral Palsy	8
Integrated High-Throughput Virtual Screening and Molecular Dynamics Approach to Identify Potential PD-1 Inhibitors for Cancer Immunotherapy	8
Molecular Modeling Studies to Mimic the Binding Hypothesis of NEU3 Sialidase and EGFR in Nonsmall Cell Lung Carcinoma	8
Multi-Level Computational Screening of Citrus Flavonoids as Promising Inhibitors Against Ovarian Cancer	7
Virtual Screening of PotentialIn SilicoHits for the Prevention of Neuroinflammation: Arylalkanoic Acid Derivatives of NSAIDs as Selective Dual Inhibitors of Microsomal Prostaglandin E Synthase-	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
DFT-Driven SERS Insight into Epoxycyclohexane (CHO) Adsorption on Ag20, Au20 and Cu20 Nanoclusters for Sensing Applications	7
Spatially Resolved Transcriptomic Profiling of PRAME Oncogene Expression in Skin Cutaneous Melanoma: Elucidating Dermato-Oncology Therapy through Molecular Docking	7
Exploration of Binding Interaction of β-1,3-D-Glucan and Patulin by Molecular Dynamics Simulation Study	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
Evaluation of Small Molecule Binding to the Polo-Box Domain of PLK1 at the Molecular Level	5
Elucidating the Potential of Isatin Derivatives as Antimicrobial Agents: DFT Calculations and MD Simulations	5
3D-QSAR and Molecular Docking Studies of Novel GPR52 Agonists	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
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	5
Design, Synthesis, DFT Computations, Spectroscopic Features, Topology, Molecular Docking, in-silico Predictions and Biological Evaluation of 9-ethyl-3-[2	5
Theoretical Studies on OH−+NH2Cl Reaction: Nucleophilic Substitution at Neutral Nitrogen	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
Exploring the Role of Alpinia officinarum against Acute Myeloid Leukemia using Network Pharmacology, Molecular Docking and Molecular Dynamics Simulation	5
Discovery of Potential Natural STAT3 Inhibitors: An in silico Molecular Docking and Molecular Dynamics Study	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
Design, Synthesis, Biological Assessment, and Computational Analysis of Sulfathiazole Schiff Bases	5
Inferring Transcriptional Bursting Kinetics Using Gene Expression Model with Memory and Crosstalk from scRNA-seq Data	5
Synergistic Computational Techniques For Discovery of Novel Benzylidene-2,4-thiazolidinedione Derivatives as PTP1B Inhibitors	5
In silico High-Throughput Screening of ZINC Database of Natural Compounds to Identify Novel Histone Deacetylase Inhibitors	5
Multitargeting Inhibitory Activity of Moringa oleifera Natural Plant Product Scaffolds against Proteins Implicated in Chronic Myeloid Leukemia: Insights	5
Elucidating DENND5A as a Therapeutic Target for Hepatocellular Carcinoma with Integrative Insights from Spatial Transcriptomics and Molecular Docking App	5
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
Alkali and Transition Metal-Doped 15-Crown-5 with Enhanced Nonlinear Optical Response: A DFT Study	4

Differentially Expressed Genes in Lung Cancer: Molecular Docking of Hypoxanthine Guanine-Phosphoribosyl Transferase with Dibutyl Phthalate	4
Multi-omics Data Integration via Low-Rank Representation and Data Merging for Cancer Subtypes Identification	4
Perfluorobiphenyl-Based Fluorescent Dyes and NLO-Phoric Systems: Unveiling Charge Transfer Dynamics and Nonlinear Optical Properties for Advanced Electro-Optic Applications	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
Fine-Tuning of the Electronic and Optical Properties of Dodecabenzocoronene through Boron and Nitrogen Doping: A DFT Insight	4
Synthesis, In-Silico, In Vitro and DFT Assessments of Substituted Imidazopyridine Derivatives as Potential Antimalarials Targeting Hemoglobin Degradation Pathway	4
Pharmacophore-Based Discovery of Licoisoflavanone as a Dual CXCR4/CXCR7 Inhibitor for Coronary Artery Disease: Integration of Traditional Chinese Medicine and Modern Computational Approaches	4
Computational Insight into Electronic, Optical and Photophysical Properties of Small Compounds for Solar Cell Applications	4
Computational Exploration of Skin-Protective Potential of Oxalis corniculata Phytoconstituents Using Network Pharmacology and Docking Approaches	4
Computational Studies of Multi-Target Directed Ligands Against Acetylcholinesterase, Butyrylcholinesterase and Amyloid Beta as Potential Anti-Alzheimer’s Agents	4
Application of Graph Neural Networks in Screening p38α MAPK Inhibitors in Natural Products	4
Virtual Screening and Molecular Docking Analysis of Degradation Products of Curcumin as Inhibitors of EGFR	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
Design, Synthesis, Spectroscopic Characterization, Molecular Docking and Biological Evaluation of 9H-Carbazole Linked 4-Nitrophenol: A DFT Approach	4
Integrating computational and experimental approaches to identify novel pyrazolo[3,4- d ]pyrimidine-containing thiadiazole frameworks for treating Alzhei	4
Influence of Disease-Causing Mutations and Ivacaftor on the Dynamics of the Cystic Fibrosis Transmembrane Conductance Regulator (CFTR) Protein	4
Insight with Crystallization, Quantum Computation, Hirshfeld, ELF/LOL and Molecular Docking of Syringic Acid Nicotinamide Cocrystal as Potent Mycobacterium Tuberculosis Inhibitor	4
Gen-AI Methods, Molecular Docking and Molecular Dynamics Simulations for Identification of Novel Inhibitors of MmPL3 Transporter of Mycobacterium tuberculosis	4
Exploring the Optical and Photovoltaic Changeover for Carbazole-Bridge Push-Pull Switches Against Their Local Excitations and Charge Transfers	4
PKAD-2: New Entries and Expansion of Functionalities of the Database of Experimentally Measured pKa’s of Proteins	3
Fragment-Based De Novo Discovery of Fourth-Generation EGFR-L858R/T790M/C797S-Tyrosine Kinase Inhibitors Targeting Catalytic Lys745 Residue to Overcome th	3
Influence of Pyramidal M20 (M= Cu, Ag and Au) Clusters on SERS and Noncovalent Interactions toward Tuberculosis Drug Pretomanid (PTD): DFT Study	3
Targeting Pathogenic Desulfovibrio Species with a Novel Multi-Epitope Vaccine: A Reverse Vaccinology and Computational Approach	3
Computational Exploration of Linoelaidic Acid Identified from GC–MS Profiling of Lactiplantibacillus plantarum YW11 with Safety Evaluation Against Bos ta	3
Molecular Dynamics Studies of Mixtures of a Deep Eutectic Solvent and Cosolvents	3
Deciphering the Selective Targeting of Noncovalent, Wild Type-sparing, and ATP-competitive Tyrosine Kinase Inhibitors to EGFR T790M Gatekeeper Mutant	3
Reactions of Hydroperoxyl Radicals (HO2) with Oxygenated Aromatic Bio-oil Model Compounds	3
Towards Development of High-Performance Perovskite Solar Cells Based on Pyrrole Materials for Hole Transport Layer by Using Computational Approach	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
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
Novel Cholesterol-Based Dihydropyrimidinone Derivatives with Potential Biological Activities: An In-silico Investigation	3
Fragment Screening and Ligand Breeding in Designing Novel Defibrillators Preventing Alpha Synuclein Tetramer Aggregation in Parkinson’s Disease	3
Bioinformatics and Molecular Dynamics Studies on the Human DISC1 in Complex with the Ndel1	3
Investigating Chlorpromazine’s Role in Attenuating Quorum Sensing and Biofilm in Gram-negative Bacteria	3
Identification of Hub Genes and Potential Drugs in Neurofibromatosis 1: An Integrated Bioinformatics Analysis	3
Extensive Study of DFT-Quantum Calculations Based QSAR Modeling of Fused 1,2,4-Triazine Derivatives Revealed Potent CYP1A1 Inhibitors	3
In Silico Modeling and Molecular Cloning of Reteplase in A Prokaryotic System	3
Computational Design of a Multiepitope Vaccine Targeting Rabies Virus Glycoprotein	3
In Vitro Biological Screening and In Silico Molecular Modeling Studies of Thiadiazole-Bearing Benzoxazole Derivatives as Promising Acetylcholinesterase and Butyrylcholinesterase Inhibitors	3
Exploring Key Proteins, Pathways and Oxygen Usage Bias of Proteins and Metabolites in Melanoma	3
New Drug Analogues as Aromatase Inhibitors: A Perspective from High-Throughput Docking and Molecular Dynamics Simulations	3
Hydroxyethyl Urea Crystal Hydrate: Experimental and Theoretical Study	3
Designing IL-24-P18 Fusion Protein Through Computational Engineering for Targeted Breast Cancer Therapy	3
In Silico Investigation Targeting the IL-6/JAK-1/TNF-α Pathway in Rheumatoid arthritis: Matricaria chamomilla L. Compounds	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
The Juxtaposition of Allosteric and Catalytic Inhibition in PLK1: Tradeoff for Chemotherapy and Thermodynamic Profiles of KBJK557 and BI 6727	3
Lipid Profiling and Drug Repurposing of Oedogonium angustistomum , Ulothrix variabilis and	3
Mapping Pharmacological Network to Identify Common Molecular Targets of Epigallocatechin-3-gallate (EGCG) in Inflammation and Cancer	2
Structural Insights and Drug Repurposing of FDA-Approved Molecules against Human Agmatinase in Cancer Therapy	2
In-silicoDesign of Curcumin Analogs as Potential Inhibitors of Dengue Virus NS2B/NS3 Protease	2
Author Index Volume 21 (2022)	2
Effects of Ghrelin Receptor Antagonists [D-Lys3]-GHRP-6 and YIL 781 on Impulsivity and Compulsivity in Rats Exposed to Early Maternal Deprivation	2
Network Pharmacology and Molecular Simulations Identify AURKA and CDK1 as Potential Targets of 20(S)-Rg3 in Prostate Cancer	2
Retraction — Consolidative Computational and Pharmacokinetic Profiling of Novel Probiotic Metabolites Targeting the MYC Oncogene in Medulloblastoma: A Comparative Assessment with the FDA-Approved Drug	2
Chitosomal Encapsulation Enhances the Anticancer Efficacy of a Theobromine Analogue: An Integrated In Silico and In Vitro Study	2
Harnessing Phytochemistry to Combat Indoleamine 2,3-dioxygenase 1 and Tryptophan 2,3-dioxygenase 2 in Restoring Tryptophan Homeostasis in Ovarian Cancer	2
LSDDB: Lysosomal Storage Disorder Database for Lysosomal Proteins and Their Single Amino-Acid Substitutions	2
Assessing the Performance of Polarized Nucleic Acid-Specific Charge Model for G-Quadruplexes and DNA Hairpin Structure in Molecular Dynamic Simulations	2
Erratum: Designing Potential Inhibitors of SARS-CoV-2 Mpro Using Deep Learning and Steered Molecular Dynamic Simulations	2
MembIT – A Tool to Calculate Solute Membrane Insertions and Deformations in Molecular Dynamics Simulations	2
Machine Learning-Based Drug Repositioning of Novel Human Aromatase Inhibitors Utilizing Molecular Docking and Molecular Dynamic Simulation	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
Design and Validation of a Polyunit Epitope Vaccine Against Enterococcus faecium	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
Investigation of In-silico DFT, ADMET Prediction and Molecular Docking Insight: Synthesis and in-vitro α-A	2
Biogenic Polyphenol Oxidase-Al 2 O 3 Nanoconjugates Mediated by Pleurotus o	2
Design and Discovery of Novel Quinazoline Derivatives as HER2 Inhibitors for Targeted Cancer Therapy	2
Editorial: Special Issue on Polarizable Force Fields for Biomolecular Modelling	2
Synthesis, Characterization, Density Functional Theory, Monte Carlo, and Molecular Dynamics Simulations of [Ni(Ii)(Tpy)2] Metal Organic Framework and Congo Red Dye Application	2
An In Silico Analysis Integrating Bulk and Single-Cells RNA Sequencing to Study the Mechanistic Effects of Umbelliferone in COPD	2
Spectroscopic and Theoretical Insights on Azulene-p-chloranil Charge Transfer Interaction in Solution	2
Achieving The Molecular Structural Identity and Functional Characterization of Newly Imidazole Derivative: Elucidation of Quantum Computational Approach and Topological Investigation	2
Feature Selection and Classification Technique for Predicting Lymph Node Metastasis of Papillary Thyroid Carcinoma	2
In Silico Investigation of Physicochemical and Nonlinear Optical Properties of Azobenzene-Based Novel Molecules	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
Neighborhood Path Complex for the Quantitative Analysis of the Structure and Stability of Carboranes	2
Structural and Dynamical Properties of Carboxylate Ions in Bulk and Interfacial Water: An AIMD–MD Hybrid Study	2
Influence of Iodine Merz–Singh–Kollman Radius on the Calculated Charges and Hydration Free Energies of Iodinated Molecules	2

In Silico Discovery of CXCR4 Inhibitors for Targeted Cancer Therapy via Pharmacophore Modeling and Molecular Simulations	2
Tailoring Optoelectronic Properties of A–D–A Type Nonfullerene Acceptors with Fused Aromatic Thiophene-Furan Bridges for Efficient Organic Photovoltaics	2
Pharmacophore-Based Virtual Screening Toward the Discovery of Novel GLUT1 Inhibitors	2
Extensive In-silico Target-Ligand Conformational Space Sampling of Garlic-Derived Sulfur Compounds Targeting COVID-19 Infection	2
Discovery of Novel KRAS Inhibitors: A Computational Study	2
Dynamics of the Unfolding of Riboswitch in Free Energy Landscape: A Theoretical Study	2
Investigating the Role of Novel Benzotrithiophene-Based Bat-Shaped Non-Fullerene Acceptors for High Performance Organic Solar Cells	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
Engineering and Molecular Dynamics Simulation of DNA Origami–Heparin Nanostructures for Antiviral Applications	2
Designing a Precision Epitope-Based Vaccine Against Paragonimus westermani Using Immunoinformatics, Biophysical Analysis, and Molecular Modeling Approaches	2
Entropy Generation Analysis in Blood-Gold Casson Nanofluid Through Horizontal Wavy Channel with Velocity and Thermal Slips: Applications in Skin Diseases	2
Investigating the Chemical Diversity of Herg Inhibitors Using Cheminformatics and Machine Learning	2
Network Pharmacology-guided Identification of Therapeutic Targets and Pathways for Cancer Stem Cell Inhibition Across Multiple Cancer Types	2
Synthesis, Structural Elucidation, Supramolecular Assembly Exploration and DFT Study of a New Ketohydrazone Derivative	2
A Comparative Study of the Size-Modified and Classical Poisson–Boltzmann Models with Sharp and Diffuse Interfaces	2
Computational Repurposing of Roxadustat Targeting HIF-1α and EGFR in Acute Lung Injury and Ischemic Hypoxia	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
Virtual Screening of Acetylcholinesterase Inhibitors and Modeling of the Web Service of PAChE	2
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
Computational and in-vitro Investigation of Phytochemicals from Allamanda cathartica as a Potential Candidate for the Treatment of Type 2 Diabetes mellitus	1
Sequence Variation and Structural Insights into Porin Genes (OmpF, OmpC) of Wastewater-Derived Escherichia coli : A Molecular and Bioinformatics Approach	1
Computational Analysis of Novel Broad-Absorption Donor–π–Acceptor Triphenylamine-Based Dye Molecules for High-Efficiency Dye-Sensitized Solar Cells	1
Studies on N-(6-Indazolyl) benzenesulfonamide Derivatives as Potential Anticancer Agents: Integrating Synthesis, In silico Docking, and Molecular Dynamics Simulations	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
Innovative Approach of High-Throughput Screening in the Drug Discovery Quest for Chronic Bronchitis Treatment	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
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
Unveiling the Carbon Nitride (C24 N24) Nanocage as a Rapid and Selective Electrochemical Sensor for Chemotherapeutic Agents Hydroxyurea and Nitrosourea: A DFT Study	1
Machine Learning Approaches to Predict the Selectivity of Compounds against HDAC1 and HDAC6	1
Computational and Experimental Validation of Anti-LPS-Induced Alzheimer’s Disease Effects of Pterocarpus mildbraedii and its Compounds: Combining Network	1
A Computational Exploration on the Antioxidant Activity of Vanillic Acid and Its Derivatives	1
Random Forests Regression and Rescoring Strategy for Identifying Inhibitors of Ubiquitin Specific Protease-7	1
Evaluating Natural Compounds as Inhibitors of Lipopolysaccharide Biosynthesis in Acinetobacter baumannii: A Comprehensive Method Employing Molecular Docking and Dynamics Simulations	1
Mechanistic Insights into Thiazolidinones as Anticholinesterase Agents: 3D QSAR Pharmacophore Modeling, Molecular Docking, MD Simulations, and DFT Studies for Alzheimer’s Therapy	1
Computer-aided Rationale Design and Validation of a Multi-epitope Subunit Vaccine Against an Emerging Alongshan virus	1
Multi-epitope mRNA Rabies Vaccine Design Using a Reverse Vaccinology Approach Validated by Molecular Dynamics and Binding Energies	1
Retracted article: Consolidative Computational and Pharmacokinetic Profiling of Novel Probiotic Metabolites Targeting the MYC Oncogene in Medulloblastoma: A Comparative Assessment with the FDA-Approve	1
Development of Highly Viscous Multiphase Fluid Flows: Towards an Approximate Analysis	1
Enhanced Protein–Ligand Binding Affinity Prediction Espoused Temporal Channel Reconfiguration Multi-Graph Convolution Network	1
Investigating the Anti-glioblastoma Potential of Alkaloids from the Solanaceae Family: A Multi-Targeted Approach Using Network Pharmacology and Molecular Modeling Approaches	1
Targeting the ASPM Calponin Homology Domain in Glioblastoma: A Multifaceted Approach for Drug Repurposing and Therapeutic Intervention	1
Multi-Epitope Vaccine Design Targeting O6-methylguanine-DNA Methyltransferase (MGMT) in Glioblastoma Multiforme	1
In Silico Screening of Phytochemicals Targeting the NF-κB Pathway: A Novel Approach for Pancreatic Cancer Drug Discovery	1
Drug Repurposing Approaches for Lassa Virus from Secondary Metabolites of Medicinal Fungi: An Insight from Multifaceted Drug Designing Approaches	1
Discovery of Natural-product Chemotypes with Dual GSK-3ß/HDAC6 Binding Potential via Receptor-guided Pharmacophore Screening, Molecular Docking and Dynamics Simulations	1
Understanding the Relationship between MCP-1 SNP (rs1024611) and VEGF SNP (rs699947) with Aging and Lifestyle Habits via Computational Insights	1
Molecularly Modified Quinoxaline-Based Unfused NonFullerene Acceptors for Efficient and Stable Organic Photovoltaics	1
Synthesis, Characterization, Molecular Docking, and DFT Studies of 2,3,5-Trisubstituted-1,3,4-Oxadiazol-3(2H)-yl Methanone Derivatives	1
Molecular Docking and Dynamics Identify Potential Drugs to be Repurposed as SARS-CoV-2 Inhibitors	1
Computational Discovery and In Vivo Validation of Fenchone as a Neuroprotective Agent Targeting the D2 Dopamine Receptor in Parkinson’s Disease	1
In Silico Pharmaco-genomic Analysis and Structural Simulations Unveil Potential of Bumetanide in Mitigating NLGN3 R451C Mutation Effects in Autism Spectrum Disorder	1
Cyanobacterial Metabolites as Promising Neuroprotective Agents by Targeting Phosphoglycerate Kinase 1: Dynamic In Silico Approaches	1
Theoretical Studies on the Relationship between Aromaticity and Electron Transport Properties of Analogous [10]-Annulene Derivatives	1
A Computational Perspective into Binding Mechanism of a potent FAK Inhibitor as Anticancer Drug Candidate: Insights from Molecular Dynamics Simulations	1
Synthesis, Spectroscopic Characterization, DFT Studies and DNA Docking Analysis of an Ethylphenylazocalix[4]arene Derivative	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
Fragment-Based Protein Structure Prediction, Where Are We Now?	1
Computational Design and Immunoinformatic Analysis of a Multi-Epitope Vaccine Targeting Zika Virus EDIII Protein	1
Informatics Approaches to Identify Potential Biomarkers for Breast Cancer Therapeutic Targets Using Microarray Data	1
Assessment of Melia azedarach Plant Extracts Activity Against Hypothetical Protein of Mycobacterium tuberculosis via GC-MS Analysis and In Silico Approaches	1
GPS: A Computational Intelligence-Based Tool for the Discovery of G4 Motifs with Their Folding Status from G4-Seq Data	1
Designing Triazole-Amide Hybrids for Multitarget Enzyme Inhibition: Bridging Synthesis and Computation	1
SGCAL: An Algorithm to Identify Sensitive Gene Combinations in the Mouse Osteoblast Gene Network	1
In-Silico Guided Design, Synthesis and Structure Activity Relationship Studies of Quinoline-Based Scaffolds as Novel SARS-CoV2- Main Protease Inhibitors: Insights into Exper	1
P-glycoprotein Inhibitory Potential of 1,4-dihydropyridines-based Triazole Hybrid Scaffolds Through in vitro Molecular Docking, Molecular Dynamics and PC	1
Computational Design and Optimization of Anthracene-Based Dyes for High-Efficiency Dye-Sensitized Solar Cells	1
Benchmarking Computational Methods for Modeling Cyclodextrin–Drug Systems	1
Understanding Molecular Mechanisms Behind the Anti-Inflammatory Effects of Machilus macrantha (Gulmavu) by Network Pharmacology and Molecular Modeling Approach	1
Toxicity Evaluation of Phytochemicals Present in Safed Musli and Their Effects on Erectile Dysfunction	1
Emerging Trends on Nanovaccine Administration and Functionalization Strategies for Immunization	1
SARS-CoV-2 Main Protease Inhibitors: Structure-Based Enhancement to Anti-Viral Pre-Clinical GC376 Encourages Further Development	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
In Silico Investigation of Eleusine coracana Phytocompounds as Prostate Cancer Therapeutics Targeting Heat Shock Protein 90 Alpha Family Protein	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
Blocking Plasmodium Merozoite Invasion of Red Blood Cells: Molecular Docking Analysis of Small Molecule Inhibitors of the RH5-CyRPA-RIPR Complex	1
Advancing ASFV Vaccine Development: A Multi-epitope Vaccine Design via in silico Techniques	1
Integrated in Silico–in Vitro Rational Design of Osteogenic Peptides derived from the Armpit Epitope of Human Bone Morphogenetic Proteins	1
VEGFR-2-Targeted Semisynthetic Theobromine Derivative: A Computer-Aided Drug Design (CADD) Approach	1
Comprehensive Characterization of dl-Valine: Molecular Structure, Vibrational Analysis, Biological Implication and Molecular Dynamics Simulation	1
Prognostic Biomarkers and Virtual Drug Targets for Endometrial Cancer: A Comprehensive Analysis of TCGA Database and Molecular Docking	1
In SilicoIdentification of Triclosan Derivatives as Potential Inhibitors of MutantMycobacterium tuberculosisInhA	1
Synthesis, Structure, Density Functional Theory Study and In Silico Investigation of the Biological Activity of a Newly Synthesized Hexahydroquinoline De	1
Identification of Novel Mutant (R132H) Isocitrate Dehydrogenase 1 Inhibitors for Glioma Therapy	1
In Vivo and In Silico Molecular Modeling Studies of Newly Synthesized Pyrazoles for Their Anti-Inflammatory and Analgesic Properties	1
Integrated Establishment of Human VEGFR2 V916M Gatekeeper Mutation and Rational Discovery of Staralogs as Wild Type-Sparing, V916M-Selective Inhibitors Using Analog-Sensitive Kinase Technology	1
Exploring Degree-Based Topological Co-Indices and Their Statistical Analysis for Cubic Zirconia Network	1
Computational Insights into Structural, Optoelectronic and Charge Transfer Properties of Monocarbonyl Curcumin Derivatives for Biomedical and Photonic Applications	1
In Silico and Network Pharmacology Approach for Mechanistic Exploration of Rhododendron arboreum Sm. Leaf in Nonalcoholic Fatty Liver Disease	1
Computational Design and Experimental Validation of an Orthogonal X-bond/H-bond System to Improve the Binding Affinity and Recognition Specificity between Anesthetic Protein Kinase Cι and its Pseudosu	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
Evaluation of Astragalus tephrosoides Methanol Extract as a Cytotoxic Agent Against MCF-7 Breast Cancer Cells	1
Computational Perspectives on the Assembly Mechanism of PBCV-1: A Review Integrating Structural and Experimental Evidence	1