Computer modeling studies on bioactive and novel natural products

Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. Structures and properties of molecules can be calculated when theoretical chemistry is incorporated into efficient computer programs. Its necessity arises from the well-k...

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Main Authors:	Noorbatcha, Ibrahim Ali, Awang, Khalijah, Mohamad , Nurul Azmi, Mohamad, Khalit
Format:	Conference or Workshop Item
Language:	English
Published:	2010
Subjects:	TP248.13 Biotechnology
Online Access:	http://irep.iium.edu.my/4094/ http://irep.iium.edu.my/4094/ http://irep.iium.edu.my/4094/4/MSTC2010_Comput_Model.pdf

id	iium-4094
recordtype	eprints
spelling	iium-40942011-12-01T01:47:55Z http://irep.iium.edu.my/4094/ Computer modeling studies on bioactive and novel natural products Noorbatcha, Ibrahim Ali Awang, Khalijah Mohamad , Nurul Azmi Mohamad, Khalit TP248.13 Biotechnology Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. Structures and properties of molecules can be calculated when theoretical chemistry is incorporated into efficient computer programs. Its necessity arises from the well-known fact that apart from relatively recent results concerning the hydrogen molecular ion, the quantum n-body problem cannot be solved analytically, much less in closed form. While its results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials. Examples of such properties are structure (the expected positions of the constituent atoms), absolute and relative (interaction) energies, electronic charge distributions, dipoles and higher multipole moments, vibrational frequencies, reactivity or other spectroscopic quantities, and cross sections for collision with other particles. In these studies, the 3D QSAR of rhazinilam (1) with an activity involving disassembly of microtubules and its derivatives was investigates by using comprehensive molecular field analysis (CoMFA). The results indicated a correlation between the antitubulin activity and the steric and electrostatic factors, which modulate their biological activity, and accounted for the potent activities of 1 with suitable relationship for the overall conformation. We have also modelled the apotirucallane triterpenes (2-6) using various quantum chemical methods, namely MNDO, AM1 and PM3 methods in vacuum and using AM1-SM2.1 method in solution. In this calculation, we find that the inclusion of solvation effects of the polar side chain is crucial for the interpretation of NMR data. By using the calculated interatomic distances, we are able to assign all NOE signals to the appropriate proton. Lastly, we were able to determine the relative configuration of the bisindoline, N-[N’-acetyl-7,7’-bis-(3,4-dimethoxy-bhenyl)-7,8,7’,8’-tetrahydro-N’H-[8,8’]biindolyl-N-yl]-ethanone (7) by using annealing method and semi-empirical AM1 calculations. 2010-11-09 Conference or Workshop Item NonPeerReviewed application/pdf en http://irep.iium.edu.my/4094/4/MSTC2010_Comput_Model.pdf Noorbatcha, Ibrahim Ali and Awang, Khalijah and Mohamad , Nurul Azmi and Mohamad, Khalit (2010) Computer modeling studies on bioactive and novel natural products. In: Malaysian Science and Technology Congress (MSTC 2010), 9-11 November 2010, Crystal Crown Hotel, Petaling Jaya, Malaysia. (Unpublished) http://www.akademisains.gov.my/index.php?option=com_events&task=view_detail&agid=171&year=2010&month=11&day=9&Itemid=270
repository_type	Digital Repository
institution_category	Local University
institution	International Islamic University Malaysia
building	IIUM Repository
collection	Online Access
language	English
topic	TP248.13 Biotechnology
spellingShingle	TP248.13 Biotechnology Noorbatcha, Ibrahim Ali Awang, Khalijah Mohamad , Nurul Azmi Mohamad, Khalit Computer modeling studies on bioactive and novel natural products
description	Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. Structures and properties of molecules can be calculated when theoretical chemistry is incorporated into efficient computer programs. Its necessity arises from the well-known fact that apart from relatively recent results concerning the hydrogen molecular ion, the quantum n-body problem cannot be solved analytically, much less in closed form. While its results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials. Examples of such properties are structure (the expected positions of the constituent atoms), absolute and relative (interaction) energies, electronic charge distributions, dipoles and higher multipole moments, vibrational frequencies, reactivity or other spectroscopic quantities, and cross sections for collision with other particles. In these studies, the 3D QSAR of rhazinilam (1) with an activity involving disassembly of microtubules and its derivatives was investigates by using comprehensive molecular field analysis (CoMFA). The results indicated a correlation between the antitubulin activity and the steric and electrostatic factors, which modulate their biological activity, and accounted for the potent activities of 1 with suitable relationship for the overall conformation. We have also modelled the apotirucallane triterpenes (2-6) using various quantum chemical methods, namely MNDO, AM1 and PM3 methods in vacuum and using AM1-SM2.1 method in solution. In this calculation, we find that the inclusion of solvation effects of the polar side chain is crucial for the interpretation of NMR data. By using the calculated interatomic distances, we are able to assign all NOE signals to the appropriate proton. Lastly, we were able to determine the relative configuration of the bisindoline, N-[N’-acetyl-7,7’-bis-(3,4-dimethoxy-bhenyl)-7,8,7’,8’-tetrahydro-N’H-[8,8’]biindolyl-N-yl]-ethanone (7) by using annealing method and semi-empirical AM1 calculations.
format	Conference or Workshop Item
author	Noorbatcha, Ibrahim Ali Awang, Khalijah Mohamad , Nurul Azmi Mohamad, Khalit
author_facet	Noorbatcha, Ibrahim Ali Awang, Khalijah Mohamad , Nurul Azmi Mohamad, Khalit
author_sort	Noorbatcha, Ibrahim Ali
title	Computer modeling studies on bioactive and novel natural products
title_short	Computer modeling studies on bioactive and novel natural products
title_full	Computer modeling studies on bioactive and novel natural products
title_fullStr	Computer modeling studies on bioactive and novel natural products
title_full_unstemmed	Computer modeling studies on bioactive and novel natural products
title_sort	computer modeling studies on bioactive and novel natural products
publishDate	2010
url	http://irep.iium.edu.my/4094/ http://irep.iium.edu.my/4094/ http://irep.iium.edu.my/4094/4/MSTC2010_Comput_Model.pdf
first_indexed	2023-09-18T20:12:11Z
last_indexed	2023-09-18T20:12:11Z
_version_	1777407551187451904

Computer modeling studies on bioactive and novel natural products

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