©1996-2019. All Rights Reserved. Online Journal of Bioinformatics . You may not store these pages in any form except for your own personal use. All other usage or distribution is illegal under international copyright treaties. Permission to use any of these pages in any other way besides the before mentioned must be gained in writing from the publisher. This article is exclusively copyrighted in its entirety to OJB publications. This article may be copied once but may not be, reproduced or re-transmitted without the express permission of the editors. This journal satisfies the refereeing requirements (DEST) for the Higher Education Research Data Collection (Australia). Linking:To link to this page or any pages linking to this page you must link directly to this page only here rather than put up your own page.
Online Journal of Bioinformatics ©
Volume 14(2):213-225, 2013
Virtual inhibitors of L-Type calcium channel
Madhu Sudhana Saddala and A. Usha Rani*
Department of Zoology, DBT-Bioinformatics center, Sri Venkateswara University, Tirupati – 517502, A.P., India.
Saddala MS, Rani U., Virtual inhibitors of L-Type calcium channel, Onl J Bioinform., 14(2):213-225, 2013. Cadmium (Cd) is a toxic metal. Diet, occupation and smoking are the primary routes of exposure in humans which can results in a variety of adverse effects. Cd may allow the entry of excess calcium through voltage-dependent L- type calcium channel (VLCC) which regulates smooth and cardiac muscle contraction. Therefore VLCC could be a potential drug target. Diltiazem (CID 39186) is a vasodilator due to its antagonistic activity on calcium ions on membrane receptors and is a potential blocker of the target protein. VCLC was energy minimized and subjected to molecular dynamic simulations using NAMD 2.9 software with CHARMM27 force field in water The receptor structure was minimized 25,000 steps for 500 ps and simulated 1,000,000 steps for 2ns. 4500 compounds were screened from PubChem database through structure based virtual screening with reference to Diltiazem. The screened compounds were docked into the active site of the protein using Autodock Vina in PyRx Virtual Screening tool. The docking results shows that the compounds CID08830211, CID13650942, CID65739916 and CID65748951 had -9.0, -8.6, -8.4 and -8.2kcal/mol respectively. Through the interaction analysis, it was found that Asp, Thr, Leu, Arg, Tyr, Gln, Pro, Glu, Phe, and His residues of 3LV3 protein were important anchoring residues for the ligands which are main contributors to the blockers interactions.
Keywords: Docking, Diltiazem, H-bond, CCBs, 3LV3, Autodock Vina
FULL-TEXT (SUBSCRIBE OR PURCHASE TITLE $25USD)