作者
Mohd Ahmar Rauf, Swaleha Zubair, Asim Azhar
发表日期
2015/4/1
期刊
International Journal of Basic and Applied Sciences
卷号
4
期号
2
页码范围
168
出版商
Science Publishing Corporation
简介
Docking of various therapeutically important chemical entities to the specific target sites offers a meaningful strategy that may have tremendous scope in a drug design process. For a thorough understanding of the structural features that determine the strength of bonding between a ligand with its receptor, an insight to visualize binding geometries and interaction is mandatory. Bioinformatical as well as graphical software ‘PyMOL’in combination with the molecular docking suites Autodock and Vina allows the study of molecular combination to visualize and understand the structurebased drug design efforts. In the present study, we outlined a user friendly method to perform molecular docking using vina and finally the results were analyzed in pymol in both two as well as three-dimensional orientation. The operation bypasses the steps that are involved in docking using cygwin terminal like formation of gpf and dpf files. The simple and straight-forward operation method does not require formal bioinformatics training to apprehend molecular docking studies using AutoDock 4.2 program.
引用总数
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学术搜索中的文章
MA Rauf, S Zubair, A Azhar - International Journal of Basic and Applied Sciences, 2015