From Target to Therapy: Molecular docking in structure-based Drug discovery and Biological activities
Harshit Shringi, Muskan Tomar, Sumeet Dwivedi, Devshree Gayakwad, Sweta S. Koka* and G. N. Darwhekar
Acropolis Institute of Pharmaceutical education and Research Indore Bypass Road, Near Manglia Square, Shula Khedi, Manglaya Sadak, Indore - 453771 (India) *Corresponding Author E.mail: sweta.koka@gmail.com
ABSTRACT
Molecular docking is an influential computational technique that is essential in the fields of pharmaceutical development, structural biology, and biomolecular interaction research. Furthermore, it offers a comprehensive understanding of its significance in contemporary scientific research. Molecular docking is the prediction of the interaction between a tiny molecule, typically a prospective drug, and a specified target biomolecule such as DNA or a protein. This is a computational tool that assesses and ranks various ligand-receptor conformations according to their binding energies. Establishing a precise scoring function is crucial for differentiating between ligands with high affinity and those with low affinity, enabling the identification of potential medication candidates for validation in experiments. This review mostly focuses on the fundamental concept of molecular docking, including its various forms of interaction, principles and algorithms, application, problems and limitations, and the software systems accessible for molecular docking.