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Binding Insight of Anti-HIV Phytocompounds with Prime Targets of HIV: A Molecular Dynamics Simulation Analysis

Author(s):

Jaykant Vora, Mohd Athar, Sonam Sinha, Prakash C. Jha and Neeta Shrivastava*   Pages 1 - 10 ( 10 )

Abstract:


Background: Despite of intense efforts, AIDS is difficult to tackle by current anti-retroviral therapy (ART) due to its side effects; therefore there is an urgent need to discover potential, multi-target and low-cost anti-HIV compounds.

Objective: We have shown that few phytocompounds can potentially inhibits the prime targets of HIV namely GP120 envelope protein, reverse transcriptase, protease, integrase and ribonulcease. In this study, top ranked prioritized compounds were subjected for Molecular Dynamics (MD) simulation in order to study conformational dynamics and integrity of crucial interaction in the receptor sites.

Method: The system was build for selected protein-ligand complex using TIP3P water model and OPLS_2005 force field. Trajectories were recorded up to 20 ns simulation time in Desmond module of Schrödinger software. Results: As a result of comprehensive appraisal of molecular properties and dynamics of the complexes, it is concluded that Chebulic acid, Curcumin and Mulberroside C could be develop as envelope glycoprotein GP120 inhibitor, reverse transcriptase inhibitor and protease inhibitor respectively. However, the fluctuation of Chebulic acid with respect to integrase and ribonuclease protein was higher during the simulation.

Conclusion: These finding can aid the designing of the structural properties for more effective anti-HIV compounds against the given targets.

Keywords:

Molecular dynamics simulation, Anti-HIV, Drug discovery, Natural compounds, Curcumin, Mulberroside C, Chebulic acid

Affiliation:

B. V. Patel Pharmaceutical Education and Research Development (PERD) Centre, Ahmedabad, Gujarat, CCG@CUG, School of Chemical Sciences, Central University of Gujarat, Gandhinagar, B. V. Patel Pharmaceutical Education and Research Development (PERD) Centre, Ahmedabad, Gujarat, CCG@CUG, Centre for Applied Chemistry, Central University of Gujarat, Gandhinagar, B. V. Patel Pharmaceutical Education and Research Development (PERD) Centre, Ahmedabad, Gujarat



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