NDLI: Molecular insights of protein contour recognition with ligand pharmacophoric sites through combinatorial library design and MD simulation in validating HTLV-1 PR inhibitors.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Selvaraj, Chandrabose Omer, Ankur Singh, Poonam Singh, Sanjeev Kumar
Description	Country affiliation: India Author Affiliation: Selvaraj C ( Computer Aided Drug Design and Molecular Modeling Lab, Department of Bioinformatics, Science Block, Alagappa University, Karaikudi-630004, Tamilnadu, India. skysanjeev@gmail.com.)
Abstract	Retroviruses HIV-1 and HTLV-1 are chiefly considered to be the most dangerous pathogens in Homo sapiens. These two viruses have structurally unique protease (PR) enzymes, which are having common function of its replication mechanism. Though HIV PR drugs failed to inhibit HTLV-1 infections, they emphatically emphasise the need for designing new lead compounds against HTLV-1 PR. Therefore, we tried to understand the binding level interactions through the charge environment present in both ligand and protein active sites. The domino effect illustrates that libraries of purvalanol-A are attuned to fill allosteric binding site of HTLV-1 PR through molecular recognition and shows proper binding of ligand pharmacophoric features in receptor contours. Our screening evaluates seven compounds from purvalanol-A libraries, and these compounds' pharmacophore searches for an appropriate place in the binding site and it places well according to respective receptor contour surfaces. Thus our result provides a platform for the progress of more effective compounds, which are better in free energy calculation, molecular docking, ADME and molecular dynamics studies. Finally, this research provided novel chemical scaffolds for HTLV-1 drug discovery.
File Format	HTM / HTML
ISSN	1742206X
Issue Number	1
Volume Number	11
e-ISSN	17422051
Journal	Molecular BioSystems
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2015-01-01
Publisher Place	Great Britain (UK)
Access Restriction	Subscribed
Subject Keyword	Discipline Molecular Biology Discipline Biochemistry Aspartic Acid Endopeptidases Chemistry Hiv Protease Inhibitors Human T-lymphotropic Virus 1 Drug Effects Enzymology Molecular Docking Simulation Molecular Dynamics Simulation Antagonists & Inhibitors Binding Sites Catalytic Domain Drug Discovery Pharmacology Humans Ligands Molecular Conformation Protein Binding Purines Structure-activity Relationship Journal Article Research Support, Non-u.s. Gov't
Content Type	Text
Resource Type	Article
Subject	Molecular Biology Biotechnology

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