World Journal of
Pharmaceutical and Life Sciences

A CRITICAL REVIEW ON MOLECULAR DOCKING: CURRENT SCENARIO AND FUTURE SCOPE

Pandarkar Pranali Satish*, Shivtare Divya Ravindra, Pachpute Aditya Anil, Prof. Ashok Dalimbe

ABSTRACT

Molecular docking is a computer-based method used to study how two or more molecules interact with each other. It plays an important role in computer-aided drug design and structural biology. With the help of this technique, scientists can test thousands of chemical compounds on computers instead of in labs. The results show how well each compound fits and binds to a target molecule, such as a protein. Recent developments in drug design, especially for anti-infective medicines, have made molecular docking even more valuable. It helps researchers design new drugs based on the 3D structure of molecules. Docking predicts the best way molecules can fit together and how strongly they might bind. The quality of results depends on how accurately the input structures are prepared and on the sampling and scoring methods used. New software tools, like Local Move Monte Carlo, have improved the flexibility and accuracy of docking by allowing more realistic receptor movements. Overall, molecular docking helps scientists understand how ligands (small molecules) interact with proteins (targets). It is a reliable and efficient part of modern drug discovery, making it easier to find promising drug candidates and test large libraries of compounds quickly.

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