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International Journal of Zoology and Applied Biosciences

Year : 2020 | Volume: 5 | Issue: 6 | Pages: 255-263

doi: https://doi.org/10.5281/zenodo.4279676

Virtual screening, molecular docking, and ADMET/T properties analysis of repellent efficacy of natural compounds on Dermestes maculatus of Protopterus annectens

Rabi Aliyu Ismail, Hamdalah Hassan Baba, Saminu Abdullahi Muhammad, Adam Abdulkadir, Bashir Muzammil Mustapha, Mubarak Ismail Shitu, Abhishek Kumar Verma

Received on: 09/24/2020

Revised on: 10/23/2020

Accepted on: 10/25/2020

Published on: 11/18/2020

  • Rabi Aliyu Ismail, Hamdalah Hassan Baba, Saminu Abdullahi Muhammad, Adam Abdulkadir, Bashir Muzammil Mustapha, Mubarak Ismail Shitu, Abhishek Kumar Verma ( 2020).

    Virtual screening, molecular docking, and ADMET/T properties analysis of repellent efficacy of natural compounds on Dermestes maculatus of Protopterus annectens

    . International Journal of Zoology and Applied Biosciences, 5( 6), 255-263.

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Abstract

Dermestes maculatus is a very important pest of smoke-dried fish that destroys the flesh, eating away the muscles, and leaving the skeletons when cured fish are stored for long period. This necessitates the idea of establishing an alternative repellant from natural plant products. In this article, compounds of Capsicum annum will be studied against repellent protein NDS2 of D. maculatus. The compounds present in C. annum. were docked against The NADH dehydrogenase subunit 2 (NDS2) protein of D. maculatus. PyRx-Python prescription 0.8 was used to identify binding affinities of compounds against the proteins. The results we obtained from molecular docking show that among 48 molecules of natural origin from C. annuum was downloaded in SDF format from the NCBI PubChem database. Six molecules are the best compounds observed through molecular docking and some hydrogen bonding and hydrophobic interactions are proposed as the efficacy from C. annuum on a repellent protein of D. maculatus. The molecular docking was performed to establish efficacy and binding affinity of ligands from C. annum on the repellent protein of D. maculatus. ADMET analysis is performed to establish the possible toxicity of the ligands.  Importantly, all six natural compounds present in C. annum.  may be more potent in new insecticide against NSD2 in D. maculatus but needs further experimental research.

Keywords

Capsicumannuum, Dermestes maculatus, In silico Analysis, Protopterus annectens, Repellent.