Optimized PVP/CTAB-NiZnS nanostructures served as an efficient dye degrader and antibacterial agent with computational validation
•Prepared pure and PVP doped into CTAB-NiZnS nanostructure via Co-precipitation.•Capping agent PVP and CTAB controlled the particle size of NiZnS.•6 % PVP/CTAB-NiZnS showed highest degradation (76.36 %) in neutral medium.•Doped Nanostructure revealed 6.05 mm inhibition zone against S. aureus. A co-p...
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| Published in | Journal of molecular structure Vol. 1336; p. 142119 |
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| Main Authors | , , , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier B.V
05.08.2025
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| Abstract | •Prepared pure and PVP doped into CTAB-NiZnS nanostructure via Co-precipitation.•Capping agent PVP and CTAB controlled the particle size of NiZnS.•6 % PVP/CTAB-NiZnS showed highest degradation (76.36 %) in neutral medium.•Doped Nanostructure revealed 6.05 mm inhibition zone against S. aureus.
A co-precipitation strategy was employed to synthesize PVP/CTAB-NiZnS NSs (polyvinylpyrrolidone/cetyltrimethylammonium bromide-nickel zinc sulfide nanostructures) with fixed (4 wt. %) CTAB and varying weight ratios (2 ad 6 wt. %) of PVP. This research aimed to enhance the Rhodamine B reduction and bactericidal activity towards S. aureus using the synthesized NSs, with theoretical validation through molecular docking. CTAB and PVP provide surface modification, structural stability, electron transfer properties, good physiological compatibility, and electron transfer efficacy that increase the dye reduction and bactericidal activity of NiZnS. Comprehensive characterizations were employed to examine the structural, optical properties, vibrational modes, chemical composition, and morphological features of PVP/CTAB-NiZnS. The bandgap energy (Eg) of NiZnS was increased from 3.17 to 3.22 eV with CTAB and PVP addition. The formation of nanowires (NWs) with a few rods of NiZnS was confirmed through TEM analysis. The study findings indicate that the optimized sample (6 % PVP/CTAB-NiZnS) outperformed all other prepared samples, achieving a maximum dye reduction of 76.36 % in a neutral medium within 10 min. Additionally, this highly doped sample displayed bactericidal activity, evidenced by a maximum inhibition zone of 6.05 mm against Staphylococcus aureus. A molecular docking study was conducted to provide theoretical support for the bactericidal activities of PVP/CTAB-doped NiZnS nanostructures against DNA gyrase in S. aureus. The docking studies indicate that these NSs may function as inhibitors of DNA gyrase.
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| AbstractList | •Prepared pure and PVP doped into CTAB-NiZnS nanostructure via Co-precipitation.•Capping agent PVP and CTAB controlled the particle size of NiZnS.•6 % PVP/CTAB-NiZnS showed highest degradation (76.36 %) in neutral medium.•Doped Nanostructure revealed 6.05 mm inhibition zone against S. aureus.
A co-precipitation strategy was employed to synthesize PVP/CTAB-NiZnS NSs (polyvinylpyrrolidone/cetyltrimethylammonium bromide-nickel zinc sulfide nanostructures) with fixed (4 wt. %) CTAB and varying weight ratios (2 ad 6 wt. %) of PVP. This research aimed to enhance the Rhodamine B reduction and bactericidal activity towards S. aureus using the synthesized NSs, with theoretical validation through molecular docking. CTAB and PVP provide surface modification, structural stability, electron transfer properties, good physiological compatibility, and electron transfer efficacy that increase the dye reduction and bactericidal activity of NiZnS. Comprehensive characterizations were employed to examine the structural, optical properties, vibrational modes, chemical composition, and morphological features of PVP/CTAB-NiZnS. The bandgap energy (Eg) of NiZnS was increased from 3.17 to 3.22 eV with CTAB and PVP addition. The formation of nanowires (NWs) with a few rods of NiZnS was confirmed through TEM analysis. The study findings indicate that the optimized sample (6 % PVP/CTAB-NiZnS) outperformed all other prepared samples, achieving a maximum dye reduction of 76.36 % in a neutral medium within 10 min. Additionally, this highly doped sample displayed bactericidal activity, evidenced by a maximum inhibition zone of 6.05 mm against Staphylococcus aureus. A molecular docking study was conducted to provide theoretical support for the bactericidal activities of PVP/CTAB-doped NiZnS nanostructures against DNA gyrase in S. aureus. The docking studies indicate that these NSs may function as inhibitors of DNA gyrase.
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| ArticleNumber | 142119 |
| Author | Ullah, Hameed Imran, Muhammad Moeen, Sawaira Ikram, Muhammad Shahzadi, Anum Ul-Hamid, Anwar Abd-Rabboh, Hisham S.M. Aftab Ali Saeed, Muhammad Haider, Ali |
| Author_xml | – sequence: 1 givenname: Muhammad surname: Aftab Ali Saeed fullname: Aftab Ali Saeed, Muhammad organization: Department of Chemistry, Government College University, Faisalabad, Pakpattan Road, Sahiwal, Punjab, 57000, Pakistan – sequence: 2 givenname: Muhammad surname: Imran fullname: Imran, Muhammad organization: Department of Chemistry, Government College University, Faisalabad, Pakpattan Road, Sahiwal, Punjab, 57000, Pakistan – sequence: 3 givenname: Ali surname: Haider fullname: Haider, Ali email: ali.haider@mnsuam.edu.pk organization: Department of Clinical Sciences, Faculty of Veterinary and Animal Sciences, Muhammad Nawaz Shareef, University of Agriculture, Multan 66000, Punjab, Pakistan – sequence: 4 givenname: Anum surname: Shahzadi fullname: Shahzadi, Anum organization: Department of Pharmacy, COMSAT University Islamabad, Lahore Campus, Lahore, Pakistan – sequence: 5 givenname: Sawaira surname: Moeen fullname: Moeen, Sawaira organization: Solar Cell Applications Research Lab, Department of Physics, Government College University Lahore, Lahore 54000, Punjab, Pakistan – sequence: 6 givenname: Anwar orcidid: 0000-0002-0259-301X surname: Ul-Hamid fullname: Ul-Hamid, Anwar organization: Core Research Facilities, Research Institute, King Fahd University of Petroleum & Minerals, Dhahran 31261, Saudi Arabia – sequence: 7 givenname: Hameed surname: Ullah fullname: Ullah, Hameed organization: Department of Physics and Meteorology, School of Sciences, Sao Paulo State University (UNESP), Bauru, Sao Paulo, 17033-360, Brazil – sequence: 8 givenname: Hisham S.M. surname: Abd-Rabboh fullname: Abd-Rabboh, Hisham S.M. organization: Chemistry Department, Faculty of Science, King Khalid University, PO Box 9004, Abha 62223, Saudi Arabia – sequence: 9 givenname: Muhammad orcidid: 0000-0001-7741-789X surname: Ikram fullname: Ikram, Muhammad email: dr.muhammadikram@gcu.edu.pk organization: Solar Cell Applications Research Lab, Department of Physics, Government College University Lahore, Lahore 54000, Punjab, Pakistan |
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| Keywords | Antimicrobial activity S. aureus PVP-CTAB/NiZnS Catalytic activity Nanostructures RhB Molecular docking |
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| SubjectTerms | Antimicrobial activity Catalytic activity Molecular docking Nanostructures PVP-CTAB/NiZnS RhB S. aureus |
| Title | Optimized PVP/CTAB-NiZnS nanostructures served as an efficient dye degrader and antibacterial agent with computational validation |
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