Journal of Computational Biophysics and Chemistry

Article	Citations
Multi-Epitope Vaccine Design Targeting O6-methylguanine-DNA methyltransferase (MGMT) in Glioblastoma Multiforme	60
Adenine Quadruplexes Show Surprising Stability: Potential Implications for SARS-CoV-2	47
Dual Therapeutic Potential of Novel Cornallegic acid: In Vitro Anti-Inflammatory and ROS Suppression with Computational Insights from Docking, ADMET, and DFT Studies	45
Structural Modification of BODIPY Molecules with Outstanding Photovoltaic Properties for Organic Solar Cells	38
A Geometric Complementarity-Based Tool for Protein–Protein Docking	34
Predicting Selective Sensing Capability of Armchair Graphene Nanoribbon toward Hydrogen Halide Gases: A Density-of-State Analysis	32
Synthesis, Characterization, Density Functional Theory, Monte Carlo, and Molecular Dynamics Simulations of [Ni(Ii)(Tpy)2] Metal Organic Framework and Congo Red Dye Application	22
Theoretical Investigation of Excited-State Intramolecular Double-Proton Transfer Mechanism of Substituent Modified 1, 3-Bis (2-Pyridylimino)-4,7-Dihydroxyisoindole in Dichloromethane Solution	20
A Comprehensive Journey of a Vanillic Aldehyde-Chloroaniline Schiff Base from Solvent-Free Synthesis to Electronic Structure, In Silico and In Vitro Biological Analysis	20
Evaluating Natural Compounds as Inhibitors of Lipopolysaccharide Biosynthesis in Acinetobacter baumannii: A Comprehensive Method Employing Molecular Docking and Dynamics Simulations	18
Evaluating the MreB-Binding Prospects of Proposed Antibacterial Peptides through Molecular Modeling and Simulations	18
Uncovering new hits against Lysine Demethylase (LSD1) using dual 3D pharmacophores and multi-tier rational screening	17
Deep Sequence Models for Ligand-Based Virtual Screening	15
Signatures of Quantum Interference in the Time Dependence of Charge Transfer in Donor–Bridge–Acceptor Molecules	15
Virtual Screening and Molecular Docking Analysis of Degradation Products of Curcumin as Inhibitors of EGFR	15
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	14
Investigating Enzyme Biochemistry by Deep Learning: A Computational Tool for a New Era	12
Balanced QSAR and Molecular Modeling to Identify Structural Requirements of Imidazopyridine Analogues as Anti-infective Agents Against Trypanosomiases	11
Fine-Tuning of the Electronic and Optical Properties of Dodecabenzocoronene through Boron and Nitrogen Doping: A DFT Insight	11
Evidence for an N-Halohistidyl Intermediate in the Catalytic Cycle of Vanadium Chloroperoxidase (VCPO) and an Artificial Enzyme Derived from VCPO: A Computational Investigation	11
Exploring the Optical and Photovoltaic Changeover for Carbazole-Bridge Push-Pull Switches Against Their Local Excitations and Charge Transfers	11
Computational Approach to Identify the Key Genes for Invasive Lobular Carcinoma (ILC) Diagnosis and Therapies	11
Exploring the Molecular Impact of Achillea arabica on Hepatocellular Carcinoma: A Computational Study	10
In Vivo and In Silico Molecular Modeling Studies of Newly Synthesized Pyrazoles for Their Anti-Inflammatory and Analgesic Properties	10
Design, Synthesis, Spectroscopic Characterization, Molecular Docking and Biological Evaluation of 9H-Carbazole Linked 4-Nitrophenol: A DFT Approach	10

Investigating The Chemical Diversity of Herg Inhibitors Using Cheminformatics and Machine Learning	9
Application of Reverse Vaccinology and Immunoinformatics to Design a Multitope Vaccine Against Gastrointestinal Cancer-Inducing Cryptosporidium Parvum	9
Targeting Epigenetic Regulators Using Machine Learning: Potential Sirtuin 2 Inhibitors	9
Computational Discovery of SARS-CoV-2 NSP 16 Drug Candidates Based on Pharmacophore Modeling and Molecular Dynamics Simulation	9
Geographical, Molecular, and Computational Analysis of Migraine-Causing Genes	9
Feature Selection and Classification Technique for Predicting Lymph Node Metastasis of Papillary Thyroid Carcinoma	9
Accurate Modeling of RNA Hairpins Through the Explicit Treatment of Electronic Polarizability with the Classical Drude Oscillator Force Field	8
Variability in SARS-CoV-2 Spike Protein Sequences: Impact on Receptor Binding and Immunotherapeutic Strategies	8
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	8
Insighting the Therapeutic Potential of Fifty (50) Shogaol Derivatives Against Mproof SARS-CoV-2	8
Theoretical Studies on the Relationship between Aromaticity and Electron Transport Properties of Analogous [10]-Annulene Derivatives	8
In SilicoIdentification of Triclosan Derivatives as Potential Inhibitors of MutantMycobacterium tuberculosisInhA	8
Graph-Based Bidirectional Transformer Decision Threshold Adjustment Algorithm for Class-Imbalanced Molecular Data	7
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	7
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	7
Modeling of Conjugated Core-Based Non-Fullerene Acceptor Materials for Organic Photovoltaic Applications	7
Computational Insight into Electronic, Optical and Photophysical Properties of Small Compounds for Solar Cell Applications	7
Exploring Degree-Based Topological Co-Indices and Their Statistical Analysis for Cubic Zirconia Network	7
Assessments of Variational Autoencoder in Protein Conformation Exploration	7
Coumarin Prevents the Oligomerization and Aggregation of Amylid β: Deciphering the Mode of Action using Molecular Simulations	6
Inhibition of Insulin Amyloid Fibrillation by Salvianolic Acids and Calix[n]arenes: Molecular Docking Insight	6
Role of Near-IR Sensitive Asymmetric A–DA′D–π–A-type Non-Fullerene Acceptors for Efficient Organic Solar Cells: A Theoretical Insight	6
GC-MS Analysis, Molecular Docking, Dynamics and ADMET Profiling of Algerian Origanum vulgare Essential Oil Compounds as Potential COVID-19 Inhibitors	6
Theoretical Exploration of the Antioxidant Activity, Chemopreventive, and Antineoplastic Potentials of Molecules Present in Morinda lucida, Momordica charantia, and Vernonanthura polyanthes<	6
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	6
Exploring 5-Nitro-N-phenyl-3-(phenylamino)-1H-indazole-1-carboxamide (5-NPIC) Derivatives as Anticancer Agents: Synthesis, Docking and Molecular Dynamics Insights	5
Elucidation of Ligand/Protein Interactions between BCR-ABL Tyrosine Kinase and Some Commercial Anticancer Drugs Via DFT Methods	5
Synthesis, In-Silico, In Vitro and DFT Assessments of Substituted Imidazopyridine Derivatives as Potential Antimalarials Targeting Hemoglobin Degradation Pathway	5
Author Index Volume 23 (2024)	5
Gen-AI Methods, Molecular Docking and Molecular Dynamics Simulations for Identification of Novel Inhibitors of MmPL3 Transporter of Mycobacterium tuberculosis	5
Electroosmosis Augmented MHD Third-Grade Fluid with Slip and Variable Properties: An Application for Blood Flow in Arteries	5
ProtLoc-Mex1: Interpretable Analysis of Amino Acids Sequence Chemical Feature and GO Annotations for Predicting Protein Subcellular Localization	5
Simulative Analysis of a Family of DNA Tetrahedrons Produced by Changing the Twisting Number of Each Double Helix	5
In-silicoDesign of Curcumin Analogs as Potential Inhibitors of Dengue Virus NS2B/NS3 Protease	5
The Impact of Centrality Measures in Protein–Protein Interaction Networks: Tools, Databases, Challenges and Future Directions	5
Computational Studies of Multi-Target Directed Ligands Against Acetylcholinesterase, Butyrylcholinesterase and Amyloid Beta as Potential Anti-Alzheimer’s Agents	5
Extensive Study of DFT-Quantum Calculations Based QSAR Modeling of Fused 1,2,4-Triazine Derivatives Revealed Potent CYP1A1 Inhibitors	4
Investigation on 5-Isopropyl-2-Methylphenol via Quantum Chemicals, Pharmacokinetics, Molecular Docking and Cytotoxicity Evaluation Against Breast Cancer	4
An End-to-End Deep Learning Pipeline for Assigning Secondary Structure in Proteins	4
Mechanistic Explanation of Activation and Inhibition of Crucial Enzymes Involved in Melanin Production	4
In Silico Analysis of Phytocompounds from Aegle marmelos Against Potential Targets of Irritable Bowel Syndrome	4
Tailoring Optoelectronic Properties of A-D–A Type Nonfullerene Acceptors with Fused Aromatic Thiophene-Furan Bridges for Efficient Organic Photovoltaics	4
Assessment of Melia azedarach Plant Extracts Activity Against Hypothetical Protein of Mycobacterium tuberculosis via GC-MS Analysis and In Silico Approaches	4
Insight with Crystallization, Quantum Computation, Hirshfeld, ELF/LOL and Molecular Docking of Syringic Acid Nicotinamide Cocrystal as Potent Mycobacterium Tuberculosis Inhibitor	4
Erratum: SARS-CoV-2 Main Protease Inhibitors: Structure-Based Enhancement to Anti-Viral Pre-Clinical GC376 Encourages Further Development	4
Author Index Volume 20 (2021)	4
The Target Determination and the Mechanism of Action of Chiral-Antimalarial Drugs: A Docking Approach	4
Virtual Screening-Based Identification of Potent DENV-3 RdRp Protease Inhibitors via In-House Usnic Acid Derivative Database	4
Understanding the Relationship between MCP-1 SNP (rs1024611) and VEGF SNP (rs699947) with Aging and Lifestyle Habits via Computational Insights	4
Advances in Molecular Modeling of Ion-Protein Interaction Systems Towards Accurate Electrostatics: Methods and Applications	4

Blocking Plasmodium Merozoite Invasion of Red Blood Cells: Molecular Docking Analysis of Small Molecule Inhibitors of the RH5-CyRPA-RIPR Complex	3
Prevention of SARS-CoV-2 Proliferation with a Novel and Potent Main Protease Inhibitor by Docking, ADMET, MM-PBSA, and Molecular Dynamics Simulation	3
Computational Study on D-π-A-Based Metal-Free Donor-Tuned Molecules for Efficient Organic Dye-Sensitized Solar Cells	3
Exploration of Newtonian Heating, Viscous Dissipation Effects on MHD Mixed Convection Flow of Williamson Fluid Against Radially Stretched Penetrable Wedge: A Numerical Study	3
Roemerine, a Phytoconstituent of Annona senegalensis, Targets MAO-A in Alzheimer’s Disease: Network Pharmacology Integrated with Molecular Docking and Dynamics Studies	3
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	3
Impact of Electronic Polarization on Preformed, β-Strand Rich Homogenous and Heterogeneous Amyloid Oligomers	3
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	3
SeBPPI: A Sequence-Based Protein–Protein Binding Predictor	3
TAS2R Taste Receptor Clustering Suggests that Bitter Wine Taste Perception Forms a 2D Dataspace	3
Identification of Potent ABL Inhibitors from Coumestrol: An Integrative In Silico Approach	3
Statistical Method of Deducting Activation Energies for the Steam Methane Reforming Reactions	3
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	3
Computational Screening of Potential Fatty Acid Synthase Inhibitors as Broad-Spectrum Antiviral Agents	3
High-OrderAb InitioValence Force Field with Chemical Pattern-Based Parameter Assignment	3
Deep Neural Networks Predict Inhibitors ofSchistosoma MansoniThioredoxin Glutathione Reductase (SmTGR)	3
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?	3
Derivatives of 2-Methyl Tetrahydrofuran-n-Carboxylic Acids Inhibiting Novel HA3 Subtype of Influenza A Virus Hemagglutinin	3
Computational Analysis and Rational Design of N-Substituting Perturbation on the Affinity and Specificity of Pediatric Fyn SH3–Peptoid Interaction	3
Towards Development of High-Performance Perovskite Solar Cells Based on Pyrrole Materials for Hole Transport Layer by Using Computational Approach	3
Development of Highly Viscous Multiphase Fluid Flows: Towards an Approximate Analysis	3
IMPDB: Indian Medicinal Phytochemical Database Curated for Drug Designing	3
Geographical, Molecular, and Computational Analysis of Migraine-Causing Genes	3
Editorial: Special Issue on Graph Representation Learning in Drug Repositioning	2
Plumbagin attenuates the migratory and clonogenic potential of lung cancer cells: Utilizing molecular simulations to obtain mechanistic insights	2
PKAD-2: New Entries and Expansion of Functionalities of the Database of Experimentally Measured pKa’s of Proteins	2
The Effects of Metal Ions and Nucleotides on the Conformation of Actin	2
Multiple Proton Translocation Paths Reveal a Novel Function of Ferritin as a Source of Protons for Cellular Metabolism	2
Seven Compounds from Turmeric Essential Oil Inhibit Three Key Proteins Involved in SARS-CoV-2 Cell Entry and Replication in silico	2
Synthesis of New Hydrazones Using a Biodegradable Catalyst, Their Biological Evaluations and Molecular Modeling Studies (Part-II)	2
Identification of Halogen-Based Derivatives as Potent Inhibitors of Estrogen Receptor Alpha of Breast Cancer: An In-Silico Investigation	2
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	2
Computational Screening of Styryl Lactone Compounds Isolated from Goniothalamus Species to Identify Potential Inhibitors for Dengue Virus	2
Insights into Molecular Mechanism of Nicotine Addiction Based on Network Pharmacology and Molecular Docking Strategy	2
Utilizing Non-β-Lactam Antibiotics to Combat Antimicrobial Resistance by Targeting Multiple Virulence Factors of Pseudomonas aeruginosa	2
Persistent Topological Laplacian Analysis of SARS-CoV-2 Variants	2
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	2
Computational Comparative Analysis of Esophageal Microbial Communities and Metabolic Profiles in Erosive and Nonerosive Phenotypes of Gastroesophageal Reflux Disease	2
In Silico Approaches for Novel Drug Discovery Against Coronavirus by Employing the Hybrid Molecular Technique: A Review	2
Designing Superalkali Metals-Doped Sumanene-Based Highly Efficient Nonlinear Optical Materials for Cutting-Edge Optoelectronic Applications	2
Molecular Docking Study of Antibiotics, Anti-Inflammatory Drugs and [Eu(TTA)3⋅AMX] Complex as COVID-19 Biomarker through Interaction of Its Main Protease (Mpro)	2
Computational Screening of D-π-A Structured with Acceptor-Tuned Metal-Free Organic Dye Molecules for DSSCs	2
A DFT Study on the Impact of Saturated and Conjugated Side Chains on the Optoelectronic Performance of Y-series Nonfullerene Acceptors	2
Mayer-Homology Learning Prediction of Protein-Ligand Binding Affinities	2
In Silico Investigation Targeting the IL-6/JAK-1/TNF-α Pathway in Rheumatoid arthritis: Matricaria chamomilla L. Compounds	2
MLBKFD: Probabilistic Model Methods to Infer Pseudo Trajectories from Single-cell Data	2
Molecular Dynamics Study on the Binding Characteristics and Transport Mechanism of Polysaccharides with Different Molecular Weights in Camellia Oleifera Abel.	2
Designing of Inorganic Al12N12 Nanocluster with Fe, Co, Ni, Cu and Zn Metals for Efficient Hydrogen Storage Materials	2
Discovery of Positive Allosteric Modulators of α 7 nAChR by an Ensemble-based Virtual Screening Method, Molecular Dynamics Simulation, and in vitro Biological Activity Testing	2
Structure-Based Design of Potential anti-Dengue Compounds against the Envelope Glycoprotein of Dengue 2 Virus	2
Strategies Toward End-group Engineering of Chrysene Core-based Non-fullerene Acceptors for High Performance Organic Solar Cells: A DFT Study	2
BuDb: A Curated Drug Discovery Database for Buruli Ulcer	2
In Silico Approaches to Reveal Structural Insights, Stability and Catalysis of Bacillus-Derived α-Amylases Prior to Advance Lab Experiments	2
Differentially Expressed Genes in Lung Cancer: Molecular Docking of Hypoxanthine Guanine-Phosphoribosyl Transferase with Dibutyl Phthalate	1
A Systematic and Comparative Analysis of Four Major Classes of DFT Functionals to Compute Linear and Nonlinear Optical Properties of Benchmark Molecules	1
Synthesis, Characterization, Antioxidant and DFT Studies of Some Novel Schiff Base Compounds	1
Identification of Novel Mutant (R132H) Isocitrate Dehydrogenase 1 Inhibitors for Glioma Therapy	1
A Computational Study of the Reactions between Dehydrozingerone Derivatives and the Hydroperoxyl Radical in Aqueous and Lipid Media	1
Synthesis, electronic, dynamic optical, and adsorption (monte carlo and molecular dynamics) properties of cadmium picolinate coordination polymer-2 (CP-2)	1
Integrated Computational/Experimental Identification, Phosphorylation and Stapling of an Intramolecular Auto-inhibitory Helical Segment C-terminal to Breast Cancer Her2 Kinase Domain	1
Extensive Study of DFT-Quantum Calculations Based QSAR Modeling of Fused 1,2,4-Triazine Derivatives Revealed Potent CYP1A1 Inhibitors	1
Tuning of Optoelectronic Characteristics of Quinoxalineimide-based Novel Non-Fullerene Acceptors for Organic Photovoltaic Applications	1
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))	1
Identification of Hub Genes and Potential Drugs in Neurofibromatosis 1: An Integrated Bioinformatics Analysis	1
Innovative Approach of High-Throughput Screening in the Drug Discovery Quest for Chronic Bronchitis Treatment	1
Computational Design of a Potential Therapeutic Peptide Against Spike Protein of SARS-CoV-2	1
Pharmacokinetics, molecular modeling and in vitro investigation of 4-(2-Amino-2-carboxyethyl) imidazole against esophagogastric junction adenocarcinoma	1
Studies on N-(6-Indazolyl) benzenesulfonamide Derivatives as Potential Anticancer Agents: Integrating Synthesis, In silico Docking, and Molecular Dynamics Simulations	1
In-Silico and Computational Active Site-Driven Design and Characterization of Beta-NGF-Aβ Fusion Protein as a Novel and Targeted Alzheimer’s Disease Therapy	1
Numerical Investigation of Irreversibility in Bioconvective Flow of Sisko Nanofluid with Arrhenius Energy	1
AnIn-SilicoApproach to Evaluate the Inhibitory Potency of Selected Hydroxamic Acid Derivatives on Zinc-Dependent Histone Deacetylase Enzyme	1
Computational Design of a Multi-Epitope Vaccine against Prevotella copri: Molecular Dynamics and Immunoinformatics Study	1
Bioinformatics and Molecular Dynamics Studies on the Human DISC1 in Complex with the Ndel1	1
Designing IL-24-P18 Fusion Protein Through Computational Engineering for Targeted Breast Cancer Therapy	1
Targeting the SARS-CoV-2 Main Protease: In Silico Study Contributed to Exploring Potential Natural Compounds as Candidate Inhibitors	1
New Antimicrobial Nitro Heteroaryl-1,3,4-Thiadiazole Derivatives Containing Piperazinyl Benzonitrile Moiety: Synthesis and in silico Study	1
Designing of Un-Fused Electron Acceptors with Enhanced Power Conversion Efficiency by Introducing Unique S–O Noncovalent Interaction	1
Network Analysis and In Silico Molecular Modeling of Bioactive Compounds from Sida cordifolia Against NMDA Receptor	1
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	1
SARS-CoV-2 Main Protease Inhibitors: Structure-Based Enhancement to Anti-Viral Pre-Clinical GC376 Encourages Further Development	1

Effects of Angiotensin 1-7 Binding on the Dynamics of Human MAS Proto-Oncogene, GPCR: A Molecular Dynamics Study	1
Exploring the Genetic and Molecular Connection between Autism and Huntington’s Disease via Transcriptomics and Biological Interaction Networks Analysis	1
Ab Initio Molecular Dynamics Studies of Stacked Adenine–Thymine and Guanine–Cytosine Nucleic Acid Base Pairs in Aqueous Solution	1
PKAD-R: curated, redesigned and expanded database of experimental pKa values in proteins	1
Entropy Generation Analysis on MHD Ag+Cu/Blood Tangent Hyperbolic Hybrid Nanofluid Flow Over a Porous Plate	1
The Juxtaposition of Allosteric and Catalytic Inhibition in PLK1: Tradeoff for Chemotherapy and Thermodynamic Profiles of KBJK557 and BI 6727	1
Electronic and NLO Performances of Benzohydrazide Derivatives: DFT Investigation and (RDG, AIM) Analysis	1
SGCAL: An Algorithm to Identify Sensitive Gene Combinations in the Mouse Osteoblast Gene Network	1
Insights into DES Stability and Reactivity with Carboxylic Acids: A Computational Approach	1
In Silico and Network Pharmacology Approach for Mechanistic Exploration of Rhododendron arboreum Sm. Leaf in Nonalcoholic Fatty Liver Disease	1
In SilicoIdentification of Antifungal Compounds as Mutant DHFRase Inhibitors: Structure-Based Approach, Molecular Dynamics Simulation and Structural Integrity Analysis	1
Molecular Modeling Approach of Serine Protease NS3-4A Genotype 3a as a Potential Drug Target of Hepatitis C Virus: Homology Modeling and Virtual Screening Study	1
Computational Investigation on Natural Quinazoline Alkaloids as Potential Inhibitors of the Main Protease (Mpro) of SARS-CoV-2	1
Molecular Dynamics Studies of Mixtures of a Deep Eutectic Solvent and Cosolvents	1
Natural Products from Brazilian Biodiversity Explored as Anti-EBV Drug Candidates: In-Silico Database Mining, Docking Computations, Molecular Dynamics and DFT Calculations	1
In Silico Investigation of Eleusine coracana Phytocompounds as Prostate Cancer Therapeutics Targeting Heat Shock Protein 90 Alpha Family Protein	1
Computational Exploration of Atriplex halimus Phytocompounds: A Targeted Approach Toward Inhibiting SARS-CoV-2	1
Author Index Volume 22 (2023)	1
Reactions of Hydroperoxyl Radicals (HO2) with Oxygenated Aromatic Bio-oil Model Compounds	1
In Silico Studies, Design and Synthesis of Novel Fused Pyrimidine Derivatives as a DNA Gyrase Inhibitor and Antibacterial Activity Against Quinolone Resistant Escherichia Coli	1
Doping Effects in the Thiolate-Protected Gold Nanoclusters from the Perspective of Balance Between Ligands and the Core	1
In Silico Molecular Docking Approach and In Vitro Antioxidant and Antimicrobial Activity of Physalis angulata L. Extract	1
In Silicostudy of Rosmarinic Acid Derivatives as Novel Insulin Fibril Inhibitors	1
Alkali and Transition Metal-Doped 15-Crown-5 with Enhanced Nonlinear Optical Response: A DFT Study	1
Virtual Screening of Citrus Flavonoid Tangeretin: A Promising Pharmacological Tool for the Treatment and Prevention of Zika fever and COVID-19	1
Deciphering the Selective Targeting of Noncovalent, Wild Type-sparing, and ATP-competitive Tyrosine Kinase Inhibitors to EGFR T790M Gatekeeper Mutant	1
Computational Design of a Multiepitope Vaccine Targeting Rabies Virus Glycoprotein	1