Computer-Aided Drug Design
High-throughput molecular docking, molecular dynamics simulation, free-energy perturbation, virtual screening, and QSAR modelling using Maestro (Schrödinger), AutoDock Vina, BIOVIA Discovery Studio and GROMACS. Structure-based and ligand-based design workflows applied to kinase, GPCR, enzyme and HDAC targets.
HDAC Inhibitor Design
Rational design and synthesis of histone deacetylase (HDAC) inhibitors — particularly piperidine hydroxamate scaffolds — for apoptosis induction in cervical cancer cell lines. Integrates classical medicinal chemistry optimisation with computational scoring functions to identify potent, isoform-selective candidates.
Marine Bioactive Compounds
Discovery and computational profiling of antiviral and antimicrobial agents from marine organisms. Focus on human metapneumovirus (HMPV), Nipah virus and Zika virus targets. Combines in-silico screening of natural product databases with in-vitro validation to identify lead molecules from unexplored marine biodiversity.
Medicinal Chemistry & Synthesis
Design and multi-step synthesis of flavonoid derivatives, chromone analogues, pyrazoline scaffolds, and heterocyclic compounds with full spectroscopic characterisation (NMR, IR, mass spectrometry). Systematic structure–activity relationship studies guide optimisation toward improved potency and selectivity against cancer, diabetes, and inflammatory targets.
AI & Machine Learning in Drug Discovery
Application of machine learning and explainable AI (XAI) approaches to cheminformatics challenges: activity-cliff detection, scaffold-hopping, molecular fingerprint visualisation, and multi-task predictive modelling. Python-based workflows using RDKit, scikit-learn, and deep learning frameworks enable data-driven lead optimisation.
Drug Discovery & Pharmacology
Integrated in-silico, in-vitro and in-vivo pharmacological evaluation for anti-diabetic, anti-inflammatory, antimicrobial and anticancer targets. Repurposing of FDA-approved drugs via computational screening (Nipah, SARS-CoV-2 targets), coupled with animal model studies to establish efficacy and toxicity profiles.
Spectroscopic Analysis & Structural Chemistry
Structure elucidation and rigorous characterisation of synthesised compounds using ¹H and ¹³C NMR, FT-IR, UV-Vis spectroscopy, and high-resolution mass spectrometry (HRMS). Crystallographic analysis and conformational studies underpin reliable structure–activity correlations across all synthesis programmes.