Molecular Docking Studies of Chloroquine Derivatives with Human HGPRTase
Tirumalasetty Varshitha
Bhavan’s Vivekananda College of Science, Humanities and Commerce, Sainikpuri, Sec-bad, India.
Yellapragada N V S Sri Harsha
Bhavan’s Vivekananda College of Science, Humanities and Commerce, Sainikpuri, Sec-bad, India.
Dugyala Bhuvaneshwari
Bhavan’s Vivekananda College of Science, Humanities and Commerce, Sainikpuri, Sec-bad, India.
Vudumudi Nitya Subha Pallavi
Bhavan’s Vivekananda College of Science, Humanities and Commerce, Sainikpuri, Sec-bad, India.
Arunapriya Lakkadi *
Bhavan’s Vivekananda College of Science, Humanities and Commerce, Sainikpuri, Sec-bad, India.
*Author to whom correspondence should be addressed.
Abstract
In this study, molecular docking simulations were performed to investigate the binding interactions between chloroquine and its putative molecular targets. Analysis of the docking results provided insights into the key amino acid residues involved in ligand binding and the potential binding pockets within the target proteins. Human HGPRTase is the protein used for docking studies of chloroquine. Chloroquine is used as a standard. The compounds C2 and C6 displayed the best Mol Doc score –124.844 kcal/mol -137.776kcal/mol. The standard drug Chloroquine exhibited a Mol Doc score of -77.1536 kcal/mol.
Keywords: Human HGPRTase, chloroquine,1BZY, molecular docking, anti-malarial, hydrogen bond interactions