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Advancements in Cancer Therapeutics: Computational Drug Design Methods Used in Cancer Studies

Advancements in Cancer Therapeutics: Computational Drug Design Methods Used in Cancer Studies
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Author(s): Serda Kecel Gunduz (Istanbul University, Turkey), Bilge Bicak (Istanbul University, Turkey) and Aysen E. Ozel (Istanbul University, Turkey)
Copyright: 2021
Pages: 27
Source title: Handbook of Research on Advancements in Cancer Therapeutics
Source Author(s)/Editor(s): Sumit Kumar (National Institute of Pathology, New Delhi, India), Moshahid Alam Rizvi (Jamia Millia Islamia, India) and Saurabh Verma (National Institute of Pathology, India)
DOI: 10.4018/978-1-7998-6530-8.ch003

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Abstract

In this chapter, computational approaches for the discovery of new drugs that are useful for diagnosis and treatment of disease will be described in three parts. MD technique uniquely supports protein design attempts by giving information about protein dynamics associated with atomic-level descriptions of the relationship between dynamics and function. The purpose of molecular docking is to provide an estimate of the ligand-receptor complex structure using computational methods. By this estimation, the mechanism of drug binding and action are described by determining the three-dimensional simulation of drug and drug-induced macrostructure. ADME characteristics are physicochemically significant descriptors and pharmacokinetically relevant properties used to design more effective drugs and new analogs. As a result, in-silico calculations can provide robust preliminary information as to drug activity and mechanism in the drug production process, as well as in vitro and in vivo studies.

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