DFT, molecular docking, antimicrobial activity, dye degradation, and oxygen evolution reaction of functionalized chitosan integrated eudragit-stannous selenide nanostructures

Areej Fatima; Misbah Naz; Ali Haider; Iram Shahzadi; Anwar Ul-Hamid; Hameed Ullah; Ghafar Ali; Sawaira Moeen; Salah M. El-Bahy; Muhammad Ikram

doi:10.1016/j.surfin.2025.105907

DFT, molecular docking, antimicrobial activity, dye degradation, and oxygen evolution reaction of functionalized chitosan integrated eudragit-stannous selenide nanostructures

Areej Fatima
, Misbah Naz
, Ali Haider^*
, Iram Shahzadi
, Anwar Ul-Hamid
, Hameed Ullah
, Ghafar Ali
, Sawaira Moeen
, Salah M. El-Bahy
, Muhammad Ikram

^*Corresponding author for this work

Core Research Facilities

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

13 Scopus citations

Abstract

A chemical coprecipitation route was employed to synthesize stannous selenide (SnSe) nanostructures (NSs) integrated with a fixed amount of eudragit L100 (Eud) and different concentrations of chitosan (CS). This study aimed to examine rhodamine B (RhB) reduction catalytically, oxygen evolution reaction (OER), and antimicrobial properties of CS/Eud-SnSe. Several characterization techniques were employed for morphological, structural, and optical analysis of prepared NSs. The optimized sample (4 % CS/Eud-SnSe) revealed considerable RhB reduction efficacy in an acidic medium as well as effective antibacterial activity against S. aureus. Molecular docking substantiated the suppressive role of CS/Eud-SnSe against DNA gyrase_{S. aureus}, elaborating on their bactericidal effect. Moreover, 4 % CS/Eud-SnSe proved an efficient material for OER activity, depicting the lowest overpotential, Tafel slope, and R_ct value.

Original language	English
Article number	105907
Journal	Surfaces and Interfaces
Volume	58
DOIs	https://doi.org/10.1016/j.surfin.2025.105907
State	Published - 1 Feb 2025

Bibliographical note

Publisher Copyright:
© 2025 Elsevier B.V.

Keywords

Antimicrobial
Catalytic
Molecular docking

ASJC Scopus subject areas

Surfaces, Coatings and Films

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10.1016/j.surfin.2025.105907

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Fatima, A., Naz, M., Haider, A., Shahzadi, I., Ul-Hamid, A., Ullah, H., Ali, G., Moeen, S., El-Bahy, S. M., & Ikram, M. (2025). DFT, molecular docking, antimicrobial activity, dye degradation, and oxygen evolution reaction of functionalized chitosan integrated eudragit-stannous selenide nanostructures. Surfaces and Interfaces, 58, Article 105907. https://doi.org/10.1016/j.surfin.2025.105907

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title = "DFT, molecular docking, antimicrobial activity, dye degradation, and oxygen evolution reaction of functionalized chitosan integrated eudragit-stannous selenide nanostructures",

abstract = "A chemical coprecipitation route was employed to synthesize stannous selenide (SnSe) nanostructures (NSs) integrated with a fixed amount of eudragit L100 (Eud) and different concentrations of chitosan (CS). This study aimed to examine rhodamine B (RhB) reduction catalytically, oxygen evolution reaction (OER), and antimicrobial properties of CS/Eud-SnSe. Several characterization techniques were employed for morphological, structural, and optical analysis of prepared NSs. The optimized sample (4 \% CS/Eud-SnSe) revealed considerable RhB reduction efficacy in an acidic medium as well as effective antibacterial activity against S. aureus. Molecular docking substantiated the suppressive role of CS/Eud-SnSe against DNA gyraseS. aureus, elaborating on their bactericidal effect. Moreover, 4 \% CS/Eud-SnSe proved an efficient material for OER activity, depicting the lowest overpotential, Tafel slope, and Rct value.",

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author = "Areej Fatima and Misbah Naz and Ali Haider and Iram Shahzadi and Anwar Ul-Hamid and Hameed Ullah and Ghafar Ali and Sawaira Moeen and El-Bahy, \{Salah M.\} and Muhammad Ikram",

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Fatima, A, Naz, M, Haider, A, Shahzadi, I, Ul-Hamid, A, Ullah, H, Ali, G, Moeen, S, El-Bahy, SM & Ikram, M 2025, 'DFT, molecular docking, antimicrobial activity, dye degradation, and oxygen evolution reaction of functionalized chitosan integrated eudragit-stannous selenide nanostructures', Surfaces and Interfaces, vol. 58, 105907. https://doi.org/10.1016/j.surfin.2025.105907

TY - JOUR

T1 - DFT, molecular docking, antimicrobial activity, dye degradation, and oxygen evolution reaction of functionalized chitosan integrated eudragit-stannous selenide nanostructures

AU - Fatima, Areej

AU - Naz, Misbah

AU - Haider, Ali

AU - Shahzadi, Iram

AU - Ul-Hamid, Anwar

AU - Ullah, Hameed

AU - Ali, Ghafar

AU - Moeen, Sawaira

AU - El-Bahy, Salah M.

AU - Ikram, Muhammad

PY - 2025/2/1

Y1 - 2025/2/1

N2 - A chemical coprecipitation route was employed to synthesize stannous selenide (SnSe) nanostructures (NSs) integrated with a fixed amount of eudragit L100 (Eud) and different concentrations of chitosan (CS). This study aimed to examine rhodamine B (RhB) reduction catalytically, oxygen evolution reaction (OER), and antimicrobial properties of CS/Eud-SnSe. Several characterization techniques were employed for morphological, structural, and optical analysis of prepared NSs. The optimized sample (4 % CS/Eud-SnSe) revealed considerable RhB reduction efficacy in an acidic medium as well as effective antibacterial activity against S. aureus. Molecular docking substantiated the suppressive role of CS/Eud-SnSe against DNA gyraseS. aureus, elaborating on their bactericidal effect. Moreover, 4 % CS/Eud-SnSe proved an efficient material for OER activity, depicting the lowest overpotential, Tafel slope, and Rct value.

AB - A chemical coprecipitation route was employed to synthesize stannous selenide (SnSe) nanostructures (NSs) integrated with a fixed amount of eudragit L100 (Eud) and different concentrations of chitosan (CS). This study aimed to examine rhodamine B (RhB) reduction catalytically, oxygen evolution reaction (OER), and antimicrobial properties of CS/Eud-SnSe. Several characterization techniques were employed for morphological, structural, and optical analysis of prepared NSs. The optimized sample (4 % CS/Eud-SnSe) revealed considerable RhB reduction efficacy in an acidic medium as well as effective antibacterial activity against S. aureus. Molecular docking substantiated the suppressive role of CS/Eud-SnSe against DNA gyraseS. aureus, elaborating on their bactericidal effect. Moreover, 4 % CS/Eud-SnSe proved an efficient material for OER activity, depicting the lowest overpotential, Tafel slope, and Rct value.

KW - Antimicrobial

KW - Catalytic

KW - Molecular docking

UR - https://www.scopus.com/pages/publications/85216070480

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DO - 10.1016/j.surfin.2025.105907

M3 - Article

AN - SCOPUS:85216070480

SN - 2468-0230

VL - 58

JO - Surfaces and Interfaces

JF - Surfaces and Interfaces

M1 - 105907

ER -

DFT, molecular docking, antimicrobial activity, dye degradation, and oxygen evolution reaction of functionalized chitosan integrated eudragit-stannous selenide nanostructures

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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