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Proceedings of

4th International Conference on Advances in Bio-Informatics, Bio-Technology and Environmental Engineering ABBE 2016

"EVALUATION OF NEW DRUG CANDIDATURE OF USNIC ACID DERIVATIVES AS SELECTIVE BCL-2 INHIBITORS: COMPUTATIONAL DESIGNING AND MOLECULAR DOCKING"

AHMAD NAJIB RESTUAN LUBIS RESTUAN LUBIS ZAINAL ABIDIN
DOI
10.15224/978-1-63248-091-0-64
Pages
68 - 72
Authors
3
ISBN
978-1-63248-091-0

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 i”

Keywords: Molecular docking, usnic acid, bcl-2, breast cancer

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