The Application of Some Computing Techniques in the Drug Design

Nazmul Islam and Savas Kaya
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Nazmul Islam: Department of Basic Science & Humanities/ Chemistry, Govt. Engineering College Ramgarh, India
Savas Kaya: Department of Chemistry, Cumhuriyet University, Turkey

Organic & Medicinal Chemistry International Journal, 2017, vol. 2, issue 5, 99-107

Abstract: Using global and local reactivity descriptors of DFT and MO theory, in this work, we obtained a nice correlation between theoretically computed and experimentally determined drug activities (MIC). This study once again reveals the fundamental statement of theoretical chemistry that “the structure of a molecule determines its electronic wave function which in turn determines many of its physicochemical properties†. It is reasonable to suppose that the biological activity of molecules its potency as a drug for examples will also, often enough, be dependent upon the molecular electronic wave function. It is possible in principle to determine any molecular property that is ultimately dependent upon the molecule’s electronic ground state wave function. In practice this can sometimes be achieved using rigorous procedures.

Keywords: juniper publishers:Medicinal Chemistry; Biochemistry Journal; Pharmacology Journal; biochemical pharmacology; molecular pharmacology; biochemistry; open access journals; peer reviewed journals; Open Access; Journal of Molecular Biochemistry; International Research Journal of Pure and Applied Chemistry; World Journal of Biological Chemistry; Biochemistry and Analytical Biochemistry; Biochemistry & Physiology: Open Access; Molecular Biology International; Plant Biochemistry & Physiology; International Journal of Molecular Sciences; Journal of Clinical and Medical Genomics; Environmental Analytical Chemistry; Medicinal Chemistry; Juniper publishers reivews (search for similar items in EconPapers)
Date: 2017
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Persistent link: https://EconPapers.repec.org/RePEc:adp:jomcij:v:2:y:2017:i:5:p:99-107

DOI: 10.19080/OMCIJ.2017.02.555596

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