Research Article
Molecular Docking: Approaches, Types, Applications and Basic Challenges
Ayaz Mahmood Dar1,2* and Shafia Mir21Department of Chemistry, Aligarh Muslim University, Aligarh, Uttar Pradesh, India
2Department of Chemistry, Government Degree College Kulgam, University of Kashmir, Jammu and Kashmir, India
- *Corresponding Author:
- Ayaz Mahmood Dar
Department of Chemistry
Aligarh Muslim University
Aligarh-202 002, Uttar Pradesh, India
Tel: +919286990247
E-mail: ayazchem09@gmail.com
Received Date: March 16, 2017 Accepted Date: March 22, 2017 Published Date: March 27, 2017
Citation: Dar AM, Mir S (2017) Molecular Docking: Approaches, Types, Applications and Basic Challenges. J Anal Bioanal Tech 8: 356. doi: 10.4172/2155-9872.1000356
Copyright: © 2017 Dar AM, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
Abstract
Abstract
Molecular docking is a kind of modelling which involves the interaction of two or more molecules to give the stable adduct. Depending upon binding properties of ligand and target, it predicts the three-dimensional structure of any complex. Molecular docking generates different possible adduct structures that are ranked and grouped together using scoring function in the software. Docking simulations predict optimized docked conformer based upon total energy of the system. In spite of all potential approaches, ligand (tautomerism and ionization), receptor flexibility (single conformation of rigid receptor) and scoring function (differentiate true binding mode) still remained the challenge. Many important aspects of molecular docking in terms of its approaches, types, applications and challenges are briefly discussed in this article.
