Group-based quantitative structure-activity relationship (G-QSAR) analysis and molecular docking of B-cell lymphoma two (BCL-2) inhibitors

Bcl-2 is the founding protein of Bcl-2 family and it is one of the inner mitochondrial membrane protein which acts as inhibitor of apoptosis, prolong cell survivals and regulate cell death negatively. Bcl-2 has been reported by previous study that it has significant percentage to be presented in man...

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Main Authors:	Abdul Samat, Nadia Hanis, Mohamed, Farahidah, Abdullahi , Abubakar
Format:	Article
Language:	English
Published:	Akademi Sains Malaysia and Confederation of Scientific & Technological Association in Malaysia (COSTAM) 2013
Subjects:	QD Chemistry RM Therapeutics. Pharmacology RS Pharmacy and materia medica
Online Access:	http://irep.iium.edu.my/49054/ http://irep.iium.edu.my/49054/ http://irep.iium.edu.my/49054/4/49054.pdf

id	iium-49054
recordtype	eprints
spelling	iium-490542016-03-28T06:34:04Z http://irep.iium.edu.my/49054/ Group-based quantitative structure-activity relationship (G-QSAR) analysis and molecular docking of B-cell lymphoma two (BCL-2) inhibitors Abdul Samat, Nadia Hanis Mohamed, Farahidah Abdullahi , Abubakar QD Chemistry RM Therapeutics. Pharmacology RS Pharmacy and materia medica Bcl-2 is the founding protein of Bcl-2 family and it is one of the inner mitochondrial membrane protein which acts as inhibitor of apoptosis, prolong cell survivals and regulate cell death negatively. Bcl-2 has been reported by previous study that it has significant percentage to be presented in many cancer cases. Classes of small molecules have been used successfully to targets Bcl-2 and in order to improve the biological activities of these anti- Bcl-2 agents various QSAR methods have been employed. In this study, an advanced method in computational drug design Group-based Quantity Structural Activity Relationship (G- QSAR) were performed using V-LIFE® on dataset of non-congeneric compounds with binding activity (IC50 range 0.003 to 400μM) available in BindingDatabase from various literatures to generate potential Bcl-2 inhibitors. The compounds were filtered based on the size which is less than 500Da where training and test set were generated using sphere exclusion approach. Simulated annealing method was used for variables selection and 616 two dimensional descriptors were calculated. Multiple regression model building was used and the best model obtained has the value of r2: 0.8345, q2: 0.7455, predictive r2: 0.8164 and best rand r2: 0.2181 which then used to generate new compounds candidates virtually. Newly generated compounds were analysed through activity predictions and docking into the available Bcl-2 crystal structures from PDB using Glide® and Prime®. All results would be presented and discussed. Akademi Sains Malaysia and Confederation of Scientific & Technological Association in Malaysia (COSTAM) 2013 Article PeerReviewed application/pdf en http://irep.iium.edu.my/49054/4/49054.pdf Abdul Samat, Nadia Hanis and Mohamed, Farahidah and Abdullahi , Abubakar (2013) Group-based quantitative structure-activity relationship (G-QSAR) analysis and molecular docking of B-cell lymphoma two (BCL-2) inhibitors. Journal of Science & Technology in the Tropics (JOSTT) , Spec. (Supp). S92-S92. ISSN 1823-5034 http://www.costam.org.my/publications.html#
repository_type	Digital Repository
institution_category	Local University
institution	International Islamic University Malaysia
building	IIUM Repository
collection	Online Access
language	English
topic	QD Chemistry RM Therapeutics. Pharmacology RS Pharmacy and materia medica
spellingShingle	QD Chemistry RM Therapeutics. Pharmacology RS Pharmacy and materia medica Abdul Samat, Nadia Hanis Mohamed, Farahidah Abdullahi , Abubakar Group-based quantitative structure-activity relationship (G-QSAR) analysis and molecular docking of B-cell lymphoma two (BCL-2) inhibitors
description	Bcl-2 is the founding protein of Bcl-2 family and it is one of the inner mitochondrial membrane protein which acts as inhibitor of apoptosis, prolong cell survivals and regulate cell death negatively. Bcl-2 has been reported by previous study that it has significant percentage to be presented in many cancer cases. Classes of small molecules have been used successfully to targets Bcl-2 and in order to improve the biological activities of these anti- Bcl-2 agents various QSAR methods have been employed. In this study, an advanced method in computational drug design Group-based Quantity Structural Activity Relationship (G- QSAR) were performed using V-LIFE® on dataset of non-congeneric compounds with binding activity (IC50 range 0.003 to 400μM) available in BindingDatabase from various literatures to generate potential Bcl-2 inhibitors. The compounds were filtered based on the size which is less than 500Da where training and test set were generated using sphere exclusion approach. Simulated annealing method was used for variables selection and 616 two dimensional descriptors were calculated. Multiple regression model building was used and the best model obtained has the value of r2: 0.8345, q2: 0.7455, predictive r2: 0.8164 and best rand r2: 0.2181 which then used to generate new compounds candidates virtually. Newly generated compounds were analysed through activity predictions and docking into the available Bcl-2 crystal structures from PDB using Glide® and Prime®. All results would be presented and discussed.
format	Article
author	Abdul Samat, Nadia Hanis Mohamed, Farahidah Abdullahi , Abubakar
author_facet	Abdul Samat, Nadia Hanis Mohamed, Farahidah Abdullahi , Abubakar
author_sort	Abdul Samat, Nadia Hanis
title	Group-based quantitative structure-activity relationship (G-QSAR) analysis and molecular docking of B-cell lymphoma two (BCL-2) inhibitors
title_short	Group-based quantitative structure-activity relationship (G-QSAR) analysis and molecular docking of B-cell lymphoma two (BCL-2) inhibitors
title_full	Group-based quantitative structure-activity relationship (G-QSAR) analysis and molecular docking of B-cell lymphoma two (BCL-2) inhibitors
title_fullStr	Group-based quantitative structure-activity relationship (G-QSAR) analysis and molecular docking of B-cell lymphoma two (BCL-2) inhibitors
title_full_unstemmed	Group-based quantitative structure-activity relationship (G-QSAR) analysis and molecular docking of B-cell lymphoma two (BCL-2) inhibitors
title_sort	group-based quantitative structure-activity relationship (g-qsar) analysis and molecular docking of b-cell lymphoma two (bcl-2) inhibitors
publisher	Akademi Sains Malaysia and Confederation of Scientific & Technological Association in Malaysia (COSTAM)
publishDate	2013
url	http://irep.iium.edu.my/49054/ http://irep.iium.edu.my/49054/ http://irep.iium.edu.my/49054/4/49054.pdf
first_indexed	2023-09-18T21:09:24Z
last_indexed	2023-09-18T21:09:24Z
_version_	1777411151231975424

Group-based quantitative structure-activity relationship (G-QSAR) analysis and molecular docking of B-cell lymphoma two (BCL-2) inhibitors

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