Applied Computer-Aided Drug Design: Models and Methods

Author(s): Serap ÇETINKAYA and Burak TÜZÜN * .

DOI: 10.2174/9789815179934123010007

Anticancer Activity of Medicinal Plants Extract and Molecular Docking Studies

Pp: 136-158 (23)

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Abstract

SHS investigation development is considered from the geographical and historical viewpoint. 3 stages are described. Within Stage 1 the work was carried out in the Department of the Institute of Chemical Physics in Chernogolovka where the scientific discovery had been made. At Stage 2 the interest to SHS arose in different cities and towns of the former USSR. Within Stage 3 SHS entered the international scene. Now SHS processes and products are being studied in more than 50 countries.

Abstract

Molecular docking involves the interaction of a molecule with another place, usually in the protein structure, and simulating the placement of the molecule in the protein structure with certain score algorithms, taking into account many quantities, such as the electro-negativity of atoms, their positions to each other, and the conformation of the molecule to be inserted into the protein structure. Finally, the activity of the molecule with the highest percentage by mass against various cancer proteins was investigated according to the GC-MS results made on some medicinal and aromatic plants in order to set an example of molecular docking calculations.

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