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In Association with
Computational design approach to develop a novel inhibitor of GRIK1 fighting against Japanese encephalitis
6th World Congress on Biotechnology
Partha Pratim Kalita
Assam Down Town University, India
ScientificTracks Abstracts: J Biotechnol Biomater
Abstract
Ligand files were downloaded from the ZINC database and chemical similarity search were carried out with respect to the reference drug in Molsoft ICM-Browser. Drug like compounds were also downloaded from databases like PubChem, ChemBank and ChemSpider for virtual screening. Physio-chemical properties calculation was done for the compounds, analogs were designed and biological activity spectra for the compounds were determined. Force field calculation and energy minimization were done for compounds that did not show toxicity. Molecular docking was performed and the best compounds were subjected to ADME filtering. Compounds did not violate the Lipinski��?s rule of five and 16 compounds were found to show the non-toxicity i.e., ZINC03279352, ZINC03589279, ZINC06484328, ZINC00127171, ZINC02043125, ZINC03545511, ZINC04723044, PB-2290952, PB-2431617, PB-24733779, PB-24739752, PB-24769795, CMB-2102947, CMS-4517, CMS-4853, CMS-5149 while 16 of analogs were found as the best Pharmacophore i.e., arctigenin, ART-1, ART-2, ART-3, ART-4, ART- 5, ART-6, ART-8, ART-9, ART-14, ART-15, ART-16,ART-17, ART-18, ART-19, ART-20. Post docking analysis confirmed 5 compounds as more potent than the control drug. The results according to Rerank scores are PUBCHM-24739752 (41.965), ZINC06484328 (89.252), PBCHM-24733779 (91.293), CMSP-5149 (196.892), ART-8 (236.807), Arctigenin (360.622). The compounds, ART-8 (1.75 Ao), PBCHM-24733779 (1.79 Ao), ZINC06484328 (1.99 Ao), PUBCHM-24739752 (2.26 Ao), CMSP-5149 (2.78 Ao) can be predicted as potential inhibitors that will be able to inhibit the activity of GRIK1 and may be considered as promising lead molecules against Japanese Encephalitis. The findings of the study need to be validated by future large scale study on animal models.Biography
Partha Pratim Kalita has completed his MSc in Bioinformatics from Dibrugarh University. He is currently working as an Assistant Professor, Department of Biotechnology, Assam Down Town University and also as Guest Faculty in many colleges. He has delivered many talks in different seminars and workshops related to Bioinformatics.
Email: parthapratim44@yahoo.com
