Molecular Docking Study and Hirshfeld Surface Analysis of Formamide Derivative

Posted: 7 Feb 2020 Last revised: 10 Feb 2020

See all articles by Tanvirbanu J. Malek

Tanvirbanu J. Malek

Kadi Sarva Vishwavidyalaya University - LDRP INSTITUTE OF TECHNOLOGY & RESEARCH

Urmila H. Patel

Department of Physics

Dhaval Shah

M.G.Science Institute

Sahaj Gandhi

Department of Physics, Bhavan’s Shri I. L. Pandya Arts-Science and Smt. J. M. Shah Commerce College

Date Written: February 1, 2020

Abstract

Formamide (HCONH2), a formic acid amide, has its versatile properties as an intermediate in the agrochemical and pharmaceutical industries and for the production of vitamins and pyrimidines. N-(4-Bromo-Phenyl)-Formamide is a novel derivative of formamide with bromo-phenyl moiety substituted at nitrogen. The title molecule is a moderate antimicrobial agent. The synthesized compound, C7H6BrNO has been confirmed by single crystal X-ray diffraction studies. This molecule crystallizes in centric orthorhombic crystal system and space-group Pbca with crystal parameters a=10.8560(19) Ǻ, b=9.8166(17) Ǻ, c=13.912(40) Ǻ and Z=8. The number of weak but significant C–H…O, N–H…O and π–π interactions take part in the stability of crystal packing. Qualitative and quantitative contributions of intermolecular interactions in molecular structure are investigated by Hirshfeld surface analysis and 2D fingerprint plots. In order to study the structure-function relationship of the ligand with different receptors and to determine the lowest free energy structures for the receptor ligand complex, docking study has been carried out. The different receptors are docked with title compound and the energy value calculated.

Keywords: Formamide, Single crystal X-ray diffraction, Hirshfeld surface analysis, Molecular docking

Suggested Citation

Malek, Tanvirbanu J. and Patel, Urmila H. and Shah, Dhaval and Gandhi, Sahaj, Molecular Docking Study and Hirshfeld Surface Analysis of Formamide Derivative (February 1, 2020). Proceedings of International Conference on Drug Discovery (ICDD) 2020, Available at SSRN: https://ssrn.com/abstract=3529816 or http://dx.doi.org/10.2139/ssrn.3529816

Tanvirbanu J. Malek (Contact Author)

Kadi Sarva Vishwavidyalaya University - LDRP INSTITUTE OF TECHNOLOGY & RESEARCH

17, PARASKUNJ SOCIETY, NEAR J P CHAWK, KHANPUR
Sector-15, Near KH-5, Gandhinagar, Gujarat
Ahmedabad, AK Gujarat 380001
India

Urmila H. Patel

Department of Physics ( email )

Vallabh Vidyanagar
Gujarat, Gujarat 388120
India

Dhaval Shah

M.G.Science Institute ( email )

Ahmedabad,
Ahmedabad, 380001
India

Sahaj Gandhi

Department of Physics, Bhavan’s Shri I. L. Pandya Arts-Science and Smt. J. M. Shah Commerce College ( email )

Dakor
Dakor, 388225
India
9723404261 (Phone)

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