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Asian Journal of Pharmaceutical Research
Year : 2015, Volume : 5, Issue : 3
First page : ( 131) Last page : ( 137)
Print ISSN : 2231-5683. Online ISSN : 2231-5691.
Article DOI : 10.5958/2231-5691.2015.00020.9

In Silico Geometry Optimization, Excited-State Properties of (2E)-N-Hydroxy-3-[3-(Phenylsulfamoyl) Phenyl] prop-2-Enamide (Belinostat) and its Molecular Docking Studies with Ebola Virus Glycoprotein

Otuokere I.E.1,*, Amaku F.J.1, Alisa C.O.2

1Department of Chemistry, Michael Okpara University of Agriculture, Umudike, Nigeria

2Department of Chemistry, Federal University of Technology, Owerri, Nigeria

*Corresponding Author E-mail: ifeanyiotuokere@gmail.com

Online published on 8 December, 2015.

Abstract

The histone deacetylase inhibitor (2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide (belinostat) is a drug designed for the treatment of hematological malignancies and solid tumors. Geometry optimization of (2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide (belinostat) using Argus lab software was performed. Molecular mechanics calculations were based on specific interactions within the molecule. These interactions included stretching or compressing of bond beyond their equilibrium lengths and angles. The excited states of belinostat were created. The final self-consistent field (SCF) energy was found to be be 126.3659168682 au (−79295.8815 kcal/mol). This is the average interaction between a given belinostat particle and other belinostat particles of a quantum-mechanical system consisting of many particles. The most energetically favourable conformation of belinostat was found to have a heat of formation of 581.1137 kcal/mol via PM3 (NDDO) RHF SCF Type. The steric energy calculated for belinostat was 0.64665673 a.u.(405.78359283 kcal/mol). Molecular docking result revealed the binding free energy. The global binding energy value-28.87 Kcal/mole was ranked first because it had the least energy. The most feasible position for belinostat to inhibit ebola virus glycoprotein was predicted to be-28.87 kcal/mol.

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Keywords

Belinostat, molecular mechanics, Arguslab software, docking, ebola vius.

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