Insight into the conformational analysis of 3-phenyl-N-(3-(trimethoxysilyl) propyl)prop-2-en-1-imine (PTP) as a biocidal candidate: In-silico and quantum computational approach

S. Bindhu; Varsha Raj; S. Nanjundaswamy; M. Hemavathi; S. Sandeep; R.R. Arun Renganathan; S.R. Kumaraswamy; C.S. Karthik; P. Mallu; V. Ravishankar Rai

Results in Chemistry (Jan 2023)

Insight into the conformational analysis of 3-phenyl-N-(3-(trimethoxysilyl) propyl)prop-2-en-1-imine (PTP) as a biocidal candidate: In-silico and quantum computational approach

S. Bindhu,
Varsha Raj,
S. Nanjundaswamy,
M. Hemavathi,
S. Sandeep,
R.R. Arun Renganathan,
S.R. Kumaraswamy,
C.S. Karthik,
P. Mallu,
V. Ravishankar Rai

Affiliations

S. Bindhu: Department of Chemistry, SJCE, JSS Science and Technology University, Mysuru, Karnataka 570006, India
Varsha Raj: Department of Chemistry, SJCE, JSS Science and Technology University, Mysuru, Karnataka 570006, India
S. Nanjundaswamy: Department of Chemistry, SJCE, JSS Science and Technology University, Mysuru, Karnataka 570006, India
M. Hemavathi: Department of Chemistry, SJCE, JSS Science and Technology University, Mysuru, Karnataka 570006, India
S. Sandeep: Department of Chemistry, SJCE, JSS Science and Technology University, Mysuru, Karnataka 570006, India
R.R. Arun Renganathan: Department of Studies in Microbiology, University of Mysore, Manasagangotri, Mysuru 570006, Karnataka, India
S.R. Kumaraswamy: Department of Physics, Maharani’s College, Mysuru 570 005, Karnataka, India
C.S. Karthik: Department of Chemistry, SJCE, JSS Science and Technology University, Mysuru, Karnataka 570006, India; Corresponding authors.
P. Mallu: Department of Chemistry, SJCE, JSS Science and Technology University, Mysuru, Karnataka 570006, India; Corresponding authors.
V. Ravishankar Rai: Department of Studies in Microbiology, University of Mysore, Manasagangotri, Mysuru 570006, Karnataka, India

Journal volume & issue: Vol. 5
p. 100685

Abstract

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A newly synthesized compound, 3-phenyl-N-(3-(trimethoxysilyl) propyl)prop-2-en-1-imine (PTP) is analyzed in detail for structural clarification by mass spectroscopy & FT-IR along with theoretical quantum chemical computations. The conformers of the structure were optimized through DFT to understand the stable conformer (1Z2E) of the structure and their interaction with the protein. The docking studies of the synthesized compound were carried out to determine the interaction with the receptor protein Dihydropteroate synthase protein (PDB ID: 3TZF) which showed very good interactions with various amino acid residues like HIS203, LEU194, LEU40, and so on. Molecular dynamic simulation of the title compound was made to understand the stability of the docked complex. The MM-GBSA calculations verify that the stable conformer (1Z2E) efficiently binds to selected protein to form a stable protein–ligand complex. The in-silico results revealed that in the future PTP can be used for further development, to treat the antibacterial infection.

Published in Results in Chemistry

ISSN: 2211-7156 (Online)
Publisher: Elsevier
Country of publisher: Netherlands
LCC subjects: Science: Chemistry
Website: https://www.journals.elsevier.com/results-in-chemistry/

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