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Prediction of anticancer activity of Aliphatic Nitrosoureas using Quantum Chemical QSAR methods

Noorbatcha, Ibrahim Ali and Hamzah, F. and Mohd. Salleh, Hamzah and Syed Osman Idid, Syed Zahir Idid (2011) Prediction of anticancer activity of Aliphatic Nitrosoureas using Quantum Chemical QSAR methods. In: International Conference on Biotechnology Engineering ICBioE ’11, 17-19 May, 2011 , Kuala Lumpur.

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Abstract

Design and development of new anticancer drugs with low toxicity is a very challenging task and computer aided methods are being increasingly used to solve this problem. In this research we investigate the anticancer activity of aliphatic nitrosoureas using quantum chemical quantitative structure activity relation (qcQAR) approach. In this method the physic-chemical properties, known as descriptors, necessary for predicting quantitative structure activity relations is obtained from semi empirical quantum chemical methods. We have used Recife Model 1 (RM1) to optimize the structure of the molecules and to calculate the quantum chemical descriptors, while heuristic and best multilinear regression methodswere applied to obtain the best correlation. Two data sets containing aliphatic nitrosoureas and chloroethyl substituted nitrosoureas, are used in the present calculations. The best QSAR equations obtained here can be used to design new anticancer drugs prior to resorting to experimental activity studies.

Item Type: Conference or Workshop Item (Full Paper)
Additional Information: 3704/3997
Uncontrolled Keywords: quantitative structure activity relationship (QSAR), best multi linear regression (BMLR), quantum chemical method, Recife Model 1 (RM1)
Subjects: T Technology > TP Chemical technology > TP248.13 Biotechnology
Kulliyyahs/Centres/Divisions/Institutes: Kulliyyah of Engineering > Department of Biotechnology Engineering
Kulliyyah of Science > Department of Biomedical Science
Depositing User: Prof. Dr. Ibrahim Ali Noorbatcha
Date Deposited: 14 Oct 2011 11:13
Last Modified: 19 Jan 2012 08:19
URI: http://irep.iium.edu.my/id/eprint/3997

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