Medicinal Chemistry (MDC)

Section Information

Medicinal Chemistry focuses on the design, synthesis, and optimization of biologically active molecules for therapeutic use. It links chemistry with biology, pharmacology, and computational science to understand how chemical structure influences activity, selectivity, and safety.

Modern medicinal chemistry uses structure-based design, high-throughput screening, computational modeling, and analytical methods to discover new drug candidates and improve existing ones. These approaches support the development of small molecules, peptides, and hybrid compounds targeting diseases across human health.

This section will publish research articles, short communications, and reviews on drug discovery, lead optimization, structure–activity relationships, pharmacokinetics, chemical biology tools, natural products, and innovative strategies for therapeutic development.

Scope

Drug Design and Discovery Strategies
- Target identification, validation, and hit discovery
- Fragment-based, structure-based, and ligand-based design
- High-throughput and virtual screening approaches
- Multitarget and systems-oriented drug design
Lead Optimization and SAR Studies
- Structure–activity relationships and chemical optimization
- Molecular modifications for potency, selectivity, and safety
- Prodrugs, bioisosteres, and scaffold optimization
- Physicochemical tuning for drug-like properties
Pharmacokinetics, ADME, and Toxicology
- Absorption, distribution, metabolism, and excretion studies
- Metabolic stability, soft spot analysis, and metabolite ID
- Drug–drug interactions and toxicity prediction
- In vitro and in vivo profiling for safety and efficacy
Chemical Biology and Mechanistic Studies
- Mode-of-action studies and target engagement
- Covalent inhibitors and reactive warheads
- Chemical probes for biological pathway interrogation
- Bioconjugates, probes, and modulators of biomolecules
Bioactive Natural Products and Derivatives
- Isolation, structural characterization, and semi-synthesis
- Natural product-inspired drug design
- Complex scaffolds and privileged structures
- Optimization of natural molecules for therapeutic use
Peptides, Peptidomimetics, and Biotherapeutics
- Design and synthesis of peptides and modified backbones
- Stability, permeability, and delivery improvements
- Peptide–drug conjugates and targeted delivery systems
- Hybrid molecules and macrocycles
Computational and Data-Driven Medicinal Chemistry
- Molecular modeling, docking, and dynamics simulations
- QSAR, machine learning, and predictive modeling
- In silico ADME/Tox screening
- AI-assisted drug discovery workflows
Therapeutic Areas and Applications
- Anti-infective, anticancer, anti-inflammatory, and CNS drugs
- Cardiovascular, metabolic, and rare disease therapeutics
- Host–pathogen interactions and resistance mechanisms
- Precision medicine and personalized therapeutic strategies
Analytical and Synthetic Methods in Medicinal Chemistry
- Modern synthetic techniques, catalysis, and green chemistry
- Chiral synthesis, purification, and stereochemical control
- Analytical characterization and method development
- Automation, flow chemistry, and high-throughput synthesis