Molecular Docking in Drug Discovery: Insights Challenges and Emerging Trends
Abhijeet Deshmukh
*
Department of Pharmaceutical Chemistry, Shriram Shikshan Sanstha, College of Pharmacy, Dr. Babasaheb Ambedkar Technological University, Paniv, Tal: Malshiras, Dist: Solapur, Pincode: 413113, Maharashtra, India.
Pravin Kalel
Department of Pharmaceutical Chemistry, Shriram Shikshan Sanstha, College of Pharmacy, Dr. Babasaheb Ambedkar Technological University, Paniv, Tal: Malshiras, Dist: Solapur, Pincode: 413113, Maharashtra, India.
Saloni Mulani
Department of Pharmaceutical Chemistry, Shriram Shikshan Sanstha, College of Pharmacy, Dr. Babasaheb Ambedkar Technological University, Paniv, Tal: Malshiras, Dist: Solapur, Pincode: 413113, Maharashtra, India.
Kiran Kundekar
Department of Pharmaceutical Chemistry, Shriram Shikshan Sanstha, College of Pharmacy, Dr. Babasaheb Ambedkar Technological University, Paniv, Tal: Malshiras, Dist: Solapur, Pincode: 413113, Maharashtra, India.
Vaishnavi Pol
Department of Pharmaceutical Chemistry, Shriram Shikshan Sanstha, College of Pharmacy, Dr. Babasaheb Ambedkar Technological University, Paniv, Tal: Malshiras, Dist: Solapur, Pincode: 413113, Maharashtra, India.
Rupali Shinde
Department of Pharmaceutical Chemistry, Shriram Shikshan Sanstha, College of Pharmacy, Dr. Babasaheb Ambedkar Technological University, Paniv, Tal: Malshiras, Dist: Solapur, Pincode: 413113, Maharashtra, India.
Vanita Shinde
Department of Pharmaceutical Chemistry, Shriram Shikshan Sanstha, College of Pharmacy, Dr. Babasaheb Ambedkar Technological University, Paniv, Tal: Malshiras, Dist: Solapur, Pincode: 413113, Maharashtra, India.
*Author to whom correspondence should be addressed.
Abstract
This review explores about molecular docking and its emerging trends in drug discovery. Molecular docking is a computational technique used to predict how small molecules, or ligands, bind to macromolecules, typically proteins, to form stable complexes. It plays a critical role in drug discovery by predicting binding interactions, optimizing lead compounds, and identifying new therapeutic targets. The method involves docking ligands into target structures, scoring their complementarity at binding sites, and using computational algorithms to rank potential candidates. This process enables virtual screening of large compound libraries, helping researchers identify promising drug candidates while saving time and resources. The software packages provide advanced algorithms and computational techniques for efficient ligand-receptor docking simulations, allowing for the prediction of binding affinities and identifying potential drug candidates. Molecular docking also contributes to structure-based drug design, allowing for hypothesis generation on ligand-target interactions and structure-activity relationships (SAR). Although the technique has evolved significantly in recent years, challenges remain in accurately predicting ligand binding affinities and incorporating protein flexibility. Advances in docking algorithms, scoring functions, and computational resources continue to improve the reliability and efficiency of this method in drug development pipelines. Computational drug design, a cost-effective and less time-consuming approach, is a validated and reliable alternative to the cost expensive and time-consuming conventional method of drug discovery. Malaria, Heart failure, Cancer and other infectious diseases are public health challenges in most countries due to the emergence of drug resistance strains, thus necessitating the need for novel effective remedies.
Keywords: Molecular docking, drug discovery, structure-based drug design, ligand-target interactions, lead optimization, computer-aided drug design