MOLECULAR DOCKING STUDIES OF FURANONE BEARING PYRAZOLE AS POTENTIAL INHIBITORS OF ICAM-1: DRUG TARGET FOR CEREBRAL MALARIA

Deepika Choudhary, Nisha Devi and Sukhbir Lal Khokra*

ABSTRACT

A series of total 44 hypothetical butenolide derivatives, as shown in table 1 were designed having substituted pyrazole at α–position of butenolide ring. To pre asses their potential to be effective against cerebral malaria, these 44 hypothetical butenolide derivatives were analysed by computational analysis, particularly docking studies using programme Molegro Virtual Docker 4.0.2. In this study we considered the hypothetical compounds as ligands and suitable target bio-molecules as receptors. When ligands bind to the receptor, the course of a biochemical process is modified. The protein receptors (PDBs) used in this study PDB ID- 1IAM for cerebral malaria. The target protein receptor was found to be most suitable and actively involved as main trait for pathology of cerebral malaria. Results of docking studies revealed that almost all docked compounds have good mol dock score and showed strong interactions with the receptor in comparison to the standard drug Artesunate, main drug used to treat cerebral malaria.

Keywords: Molegro virtual docker, butenolide, binding affinity, pathogenesis.