Efficient Samarium-Grafted-C3N4-Doped α-MoO3 Used as a Dye Degrader and Antibacterial Agent: In Silico Molecular Docking Study

Mohsin Shabbir; Muhammad Imran; Ali Haider; Iram Shahzadi; Wakeel Ahmad; Anwar Ul-Hamid; Walid Nabgan; Anum Shahzadi; Ali Al-Shanini; Murefah mana Al-Anazy; Mohamed Adam; Muhammad Ikram

doi:10.1021/acsomega.3c03910

Efficient Samarium-Grafted-C₃N₄-Doped α-MoO₃ Used as a Dye Degrader and Antibacterial Agent: In Silico Molecular Docking Study

Mohsin Shabbir
, Muhammad Imran^*
, Ali Haider
, Iram Shahzadi
, Wakeel Ahmad
, Anwar Ul-Hamid
, Walid Nabgan^*
, Anum Shahzadi
, Ali Al-Shanini^*
, Murefah mana Al-Anazy
, Mohamed Adam
, Muhammad Ikram^*

^*Corresponding author for this work

Core Research Facilities

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

This study was used to evaluate the catalytic activity (CA) and bactericidal activity of α-MoO₃ and Sm-g-C₃N₄-doped α-MoO₃ composites prepared through an efficient, cost-effective coprecipitation route. Their characteristic studies verify the formation of α-MoO₃ and its composites (3, 6, and 9 mL Sm-g-C₃N₄-doped α-MoO₃), which showed high crystallinity, as confirmed by X-ray diffraction (XRD) analysis. The production of superoxide and hydroxyl radicals due to charge transfer through α-MoO₃ and g-C₃N₄ eventually forms electrons in g-C₃N₄ and holes around α-MoO₃. CA against Rhodamine B (RhB) in basic medium provides maximum results compared to acidic and neutral media. The bactericidal efficacy of the (9 mL) doped sample represents a greater inhibition zone of 6.10 mm against the negative bacterial strain Escherichia coli. Furthermore, in silico studies showed that the generated nanorods may inhibit DNA gyrase and dihydropteroate synthase (DHPS) enzymes.

Original language	English
Pages (from-to)	34805-34815
Number of pages	11
Journal	ACS Omega
Volume	8
Issue number	38
DOIs	https://doi.org/10.1021/acsomega.3c03910
State	Published - 26 Sep 2023

Bibliographical note

Publisher Copyright:
© 2023 The Authors. Published by American Chemical Society.

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering

Access to Document

10.1021/acsomega.3c03910

Cite this

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title = "Efficient Samarium-Grafted-C3N4-Doped α-MoO3 Used as a Dye Degrader and Antibacterial Agent: In Silico Molecular Docking Study",

abstract = "This study was used to evaluate the catalytic activity (CA) and bactericidal activity of α-MoO3 and Sm-g-C3N4-doped α-MoO3 composites prepared through an efficient, cost-effective coprecipitation route. Their characteristic studies verify the formation of α-MoO3 and its composites (3, 6, and 9 mL Sm-g-C3N4-doped α-MoO3), which showed high crystallinity, as confirmed by X-ray diffraction (XRD) analysis. The production of superoxide and hydroxyl radicals due to charge transfer through α-MoO3 and g-C3N4 eventually forms electrons in g-C3N4 and holes around α-MoO3. CA against Rhodamine B (RhB) in basic medium provides maximum results compared to acidic and neutral media. The bactericidal efficacy of the (9 mL) doped sample represents a greater inhibition zone of 6.10 mm against the negative bacterial strain Escherichia coli. Furthermore, in silico studies showed that the generated nanorods may inhibit DNA gyrase and dihydropteroate synthase (DHPS) enzymes.",

author = "Mohsin Shabbir and Muhammad Imran and Ali Haider and Iram Shahzadi and Wakeel Ahmad and Anwar Ul-Hamid and Walid Nabgan and Anum Shahzadi and Ali Al-Shanini and Al-Anazy, \{Murefah mana\} and Mohamed Adam and Muhammad Ikram",

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T1 - Efficient Samarium-Grafted-C3N4-Doped α-MoO3 Used as a Dye Degrader and Antibacterial Agent

T2 - In Silico Molecular Docking Study

AU - Shabbir, Mohsin

AU - Imran, Muhammad

AU - Haider, Ali

AU - Shahzadi, Iram

AU - Ahmad, Wakeel

AU - Ul-Hamid, Anwar

AU - Nabgan, Walid

AU - Shahzadi, Anum

AU - Al-Shanini, Ali

AU - Al-Anazy, Murefah mana

AU - Adam, Mohamed

AU - Ikram, Muhammad

PY - 2023/9/26

Y1 - 2023/9/26

N2 - This study was used to evaluate the catalytic activity (CA) and bactericidal activity of α-MoO3 and Sm-g-C3N4-doped α-MoO3 composites prepared through an efficient, cost-effective coprecipitation route. Their characteristic studies verify the formation of α-MoO3 and its composites (3, 6, and 9 mL Sm-g-C3N4-doped α-MoO3), which showed high crystallinity, as confirmed by X-ray diffraction (XRD) analysis. The production of superoxide and hydroxyl radicals due to charge transfer through α-MoO3 and g-C3N4 eventually forms electrons in g-C3N4 and holes around α-MoO3. CA against Rhodamine B (RhB) in basic medium provides maximum results compared to acidic and neutral media. The bactericidal efficacy of the (9 mL) doped sample represents a greater inhibition zone of 6.10 mm against the negative bacterial strain Escherichia coli. Furthermore, in silico studies showed that the generated nanorods may inhibit DNA gyrase and dihydropteroate synthase (DHPS) enzymes.

AB - This study was used to evaluate the catalytic activity (CA) and bactericidal activity of α-MoO3 and Sm-g-C3N4-doped α-MoO3 composites prepared through an efficient, cost-effective coprecipitation route. Their characteristic studies verify the formation of α-MoO3 and its composites (3, 6, and 9 mL Sm-g-C3N4-doped α-MoO3), which showed high crystallinity, as confirmed by X-ray diffraction (XRD) analysis. The production of superoxide and hydroxyl radicals due to charge transfer through α-MoO3 and g-C3N4 eventually forms electrons in g-C3N4 and holes around α-MoO3. CA against Rhodamine B (RhB) in basic medium provides maximum results compared to acidic and neutral media. The bactericidal efficacy of the (9 mL) doped sample represents a greater inhibition zone of 6.10 mm against the negative bacterial strain Escherichia coli. Furthermore, in silico studies showed that the generated nanorods may inhibit DNA gyrase and dihydropteroate synthase (DHPS) enzymes.

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