Evaluation Of New Drug Candidature of Usnic Acid Derivatives As Selective Bcl-2 Inhibitors: Computational Designing And Molecular Docking

AHMAD, NAJIB and RESTUAN LUBIS RESTUAN, LUBIS and ZAINAL, ABIDIN (2017) Evaluation Of New Drug Candidature of Usnic Acid Derivatives As Selective Bcl-2 Inhibitors: Computational Designing And Molecular Docking. In: Fourth International Conference on Advances in Bio-Informatics, Bio-Technology and Environmental Engineering - ABBE 2016, 17 - 18 March, 2016, Birmingham City University, Birmingham, UNITED KINGDOM.

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Abstract

Breast cancer is malignant tumor that begun in the cells of breast. Abnormal or failed apoptosis consequences a malignant tumor can grow up then attack tissues around or metathesis to other tissue in the body. Apoptosis controlled by the Bcl-2 as anti-apoptotic. This situation happens on breast cancer MCF-7 cells. Therefore, at this study needed, molecular modification as a strategy in the design and development of drug analogs with better bioavailability, higher intrinsic activity and less toxicity. To be used the molecular docking method with Molegro Virtual Docker software and ADME-T properties of these compounds are calculated using ACD/ILab, Molinspiration, and preADMET calculator. The preparation of ligand and protein, and then need validation of research method that uses DRO ligand with the result RMSD (Root Mean Square Deviation) 0.180, and Moldock score -98,696 Kcal/Mol, prepare of ligand test ligand consideration, furthermore docking to the ligands. This process refers about interaction between ligand and protein which supervised then can be used as a new basic composition compound. New compound docked and inspected to know the reaction between ligand and protein. The Moldock score of the best five new compounds are -115.152, -106.454, -106.050, -105.185, and -104.964 Kcal/Mol. That percentage show us about these candidature compounds have better high binding energy percentage than the native DRO ligand. Interestingly, there are have good bioavailability and toxicity better than DRO was have bad and failed cathegory by ADMET approach.

Item Type: Conference or Workshop Item (Paper)
Uncontrolled Keywords: Molecular docking, usnic acid, bcl-2, breast cancer.
Depositing User: Mr. John Steve
Date Deposited: 25 Mar 2019 12:15
Last Modified: 25 Mar 2019 12:15
URI: http://publications.theired.org/id/eprint/944

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