Comparative Modeling, Virtual Screening and Docking of CCR5 | 44368

Journal of Biology and Today's World

ISSN - 2322-3308


Comparative Modeling, Virtual Screening and Docking of CCR5 with Diverse Libraries: An Initiation towards Rational Drug Design to Identify a New Chemical Entity to Treat HIV

Harishchander A*, Aarthi Reshmi B, Saravana Kumar V, Saleth Mary Serena J, Baby Shakila P, Vasanth Nirmal Bosco J, Akshatha B, Amalsa Girijan, Priyanka P, Radhika M, Sandhiya G, Srija R, Vidya M, Roshan Asharaf M, Goutham Bhargavan KK, Apsara U and Priyadharshini K

The Antiretroviral Therapy (ART) has reduced the mortality and morbidity of Human Immunodeficiency Virus 1 (HIV 1) in humans. The adverse effect of anti-retroviral therapy is associated with the adherence difficulty, substancial toxicity and abnormal cost. In the process of identifying a novel inhibitor to treat HIV, CCR5 (chemokine receptor 5) remains a novel target. Though there is an FDA approved inhibitor and crystal structure for CCR5, the resolution and interactions lacks explanation with respect to the site of action. Since the coverage and resolution of CCR5 was poor, Comparative modeling was performed to identify a homologues structure with complete coverage. In this study, we focus on identifying a lead to inhibit CCR5 by the process of virtual screening from various libraries of small molecules. Then the associated interactions of CCR5 and the lead molecule for were analyzed. Future works in the current research will be extended to perform meticulous studies on identifying the potency of interactions in a simulated environment, identifying the structure, property and activity relationships between the conformers of lead molecules.