Area of research
Computational Theory and Mathematics · Molecular Biology
Research interest
Research interests include Computational Drug Discovery Methods, Cardiac electrophysiology and arrhythmias, Cancer Immunotherapy and Biomarkers, and Receptor Mechanisms and Signaling.
Therapeutic potential of TIM-3 inhibition in cancer, viral infections, and autoimmune disorders.
Designing a multi-neoantigen vaccine for melanoma: Integrating immunoinformatics and biophysics methods.
Indirect Modeling of Post-Prandial Intestinal Lymphatic Uptake of Halofantrine Using PBPK Approaches: Limitations and Implications.
Benchmarking of Small Molecule Feature Representations for hERG, Nav1.5, and Cav1.2 Cardiotoxicity Prediction.
Investigating the Aryl Hydrocarbon Receptor Agonist/Antagonist Conformational Switch Using Well-Tempered Metadynamics Simulations.
The Sodium/Glucose Cotransporter 2 Inhibitor Empagliflozin Inhibits Long QT 3 Late Sodium Currents in a Mutation Specific Manner
The Anticancer Potential of <i>Psidium guajava</i> (Guava) Extracts.
Discovery of allosteric SHP2 inhibitors through ensemble-based consensus molecular docking, endpoint and absolute binding free energy calculations.
Benchmarking of Small Molecule Feature Representations for hERG, Nav1.5, and Cav1.2 Cardiotoxicity Prediction
Assessing Molecular Docking Tools to Guide the Design of Polymeric Materials Formulations: A Case Study of Canola and Soybean Protein.
The Effect of Aflatoxin B1 on Tumor-Related Genes and Phenotypic Characters of MCF7 and MCF10A Cells.
Leveraging structural and 2D-QSAR to investigate the role of functional group substitutions, conserved surface residues and desolvation in triggering the small molecule-induced dimerization of hPD-L1.
β-Caryophyllene Induces Apoptosis and Inhibits Angiogenesis in Colorectal Cancer Models.
GRP78: A possible relationship of COVID-19 and the mucormycosis; in silico perspective.
Targeting B7-1 in immunotherapy.
Design, synthesis, biological evaluation and dynamics simulation of indazole derivatives with antiangiogenic and antiproliferative anticancer activity.
Atomistic modeling and molecular dynamics analysis of human Ca<sub>V</sub>1.2 channel using external electric field and ion pulling simulations.
Structure-based screening and validation of potential dengue virus inhibitors through classical and QM/MM affinity estimation.
Human PD-1 binds differently to its human ligands: A comprehensive modeling study
Small Molecule Inhibitors of ERCC1-XPF Protein-Protein Interaction Synergize Alkylating Agents in Cancer Cells
Computational Predictions of Volatile Anesthetic Interactions with the Microtubule Cytoskeleton: Implications for Side Effects of General Anesthesia
Virtual Screening and Biological Evaluation of Inhibitors Targeting the XPA-ERCC1 Interaction