Structure based virtual screening identifies Pranlukast as a potential inhibitor against Plasmodium falciparum Adenosine Deaminase enzyme

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• 作者：Arun Bahadur Gurung ; Atanu Bhattacharjee ; ^{atanubioinfo@gmail.com}
• 关键词：ADA ; Adenosine Deaminase ; MD ; molecular dynamics ; DEG ; Database of Essential Genes ; ROF ; Lipinski's rule of five ; MW ; molecular weight ; clogP ; Octanol-water partition co-efficient ; HBD ; hydrogen bond donor ; HBA ; hydrogen bond acceptor ; NVT ; Number of particles ; Volume and Temperature ; NPT ; Number of particles ; Pressure and Temperature ; RMSD ; root mean square deviation ; RMSF ; root mean square fluctuation ; Rg ; radius of gyration ; SASA ; solvent accessible surface area ; NHBs ; number of intra-molecul
• 刊名：Gene Reports
• 出版年：2017
• 出版时间：March 2017
• 年：2017
• 卷：6
• 期：Complete
• 页码：54-66
• 全文大小：3575 K
• 卷排序：6

文摘

3D structure of P. falciparum Adenosine Deaminase (ADA) enzyme was constructed using comparative homology modeling approach. The quality of the modeled structure of the ADA was assessed. Pranlukast was identified to be a potential lead against the ADA through virtual screening. The mechanism of structural modulation of the ADA by Pranlukast was unraveled by molecular dynamics simulation studies.