WJPR Citation New

  All Since 2011
 Citation  2903  2393
 h-index  27  24
 i10-index  68  60

Login

Best Paper Awards

World Journal of Pharmaceutical Research (WJPR) will give best paper award in every issue in the form of money along with certificate to promote research activity of scholar.
            Best Paper Award :
Dr. Muhammad Baqir MR Fakhrildin
Download Article: Click Here

Search

Track Your Article

Abstract

COMPUTATIONAL STUDY OF GEOMETRY, MOLECULAR PROPERTIES AND DOCKING STUDY OF ASPIRIN

Mohammad Firoz Khan, Ridwan Bin Rashid and Mohammad A. Rashid

ABSTRACT

In this paper, a computational study of geometry such as bond lengths,
bond angles and different molecular properties like Molecular
Electrostatic Potential (MESP), Mulliken Charge Distribution, Global
and Local Reactivity Descriptors (chemical hardness, softness,
chemical potential, electronegativity, electrophilicity index) etc. and
molecular docking study of Aspirin with human Cyclooygenase-2
(COX-2) enzyme have been reported. Hartee–Fock (HF) and B3LYP
level of theory with 6-31G (d,p) basis set are employed for all sorts of
calculation. The molecular geometry was compared with the
experimental data and a good agreement with the experimental data
was found. Moreover, the molecular docking study of Aspirin with
human COX-2 revealed that Aspirin interacts with the TYR371 and SER513 amino acid
residues with a binding affinity of -6.8 Kcal/mol.

Keywords: Aspirin, Cyclooxygenase-2, Molecular docking, chemical potential, electronegativity.


[Full Text Article]

Call for Paper

World Journal of Pharmaceutical Research (WJPR)
Read More

Email & SMS Alert

World Journal of Pharmaceutical Research (WJPR)
Read More

Article Statistics

World Journal of Pharmaceutical Research (WJPR)
Read More

Online Submission

World Journal of Pharmaceutical Research (WJPR)
Read More