Drug Design Outlook by Calculation of Second Virial Coefficient as a Nano Study

Authors

  • M. Monajjemi Islamic Azad University
  • F. Naderi Islamic Azad University
  • F. Mollaamin Islamic Azad University
  • M. Khaleghian Islamic Azad University

DOI:

https://doi.org/10.29356/jmcs.v56i2.323

Keywords:

Drug, virial coefficient, potential energy surface

Abstract

Intermolecular potential energy surface for an interaction of drug with Na has been examined using HF level of theory with 6-31G* basis set. The name of drug is meso-tetrakis (p-sulphonatophenyl) porphyrin (here after abbreviated to TSPP) . The numbers of Na+ have a significant effect on the calculated potential energy curve (including position, depth, and width of the potential well). Counterpoise (CP) correction has been used to show the extent of the basis set superposition error (BSSE) on the potential energy curves obtained for TSPPNa. The second virial coefficients are calculated by these data.

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Author Biographies

M. Monajjemi, Islamic Azad University

Department of Chemistry, Science and Research Branch

F. Naderi, Islamic Azad University

Department of Chemistry, Shahr-e Qods Branch

F. Mollaamin, Islamic Azad University

Department of Chemistry, Qom Branch

M. Khaleghian, Islamic Azad University

Department of Chemistry, Eslamshahr Branch

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Published

2017-10-12

Issue

Vol. 56 No. 2 (2012): Regular Issue

Section

Regular Articles

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