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Online Journal of Bioinformatics ©
Volume 16 (2): 109-120, 2015.
In silico model design for GPI12 anchored protein.
Rajan Bhagyasri G1, Chandrasekhar KB2, Muralidhara Rao D3
1,2Department of Chemistry, Jawaharlal Nehru Technological University, Anantapur 3Department of Biotechnolgy, Sri krishnadevaraya University, Anantapur, India
Bhagyasri RG, Chandrasekhar KB, Muralidhara RD., In silico model design for GPI12 anchored protein, Onl J Bioinform., 16 (2): 109-120, 2015. Malaria, a mosquito-borne infectious disease of humans, causes symptoms of fever, fatigue, vomiting and headaches. Plasmodium vivax, a protozoan parasite, is a widely distributed cause of recurring malaria. In this work, we have identified inhibitors for Malaria using the three-dimensional structure of GPI12 anchored protein. In order to understand the mechanisms, the interactions between the drug derivatives and GPI12 protein, a three-dimensional (3D) model of the GPI12 was generated based on the crystal structure of the Template (2YMO) by using Modeller. After BLAST search, the sequence that showed maximum identity with GPI12 was aligned and used as a reference template to build a 3D model for GPI12. The final model obtained was assessed by ERRAT and Ramachandran plot for model reliability. The active site of GPI12 was identified using CASTp server to discover potential inhibitors. New drug derivatives of Amphotericin B were designed using Chemsketch software docked to GPI12 active residues to evaluate inhibition.
KEYWORDS: Plasmodium vivax, Amphotericin B, Drug Designing, Docking, GPI12