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Evaluation of potential bacterial protease inhibitor properties of selected hydroxyquinoline derivatives : An in silico docking and molecular dynamics simulation approach

Antimicrobial drug resistance (AMR) is a severe global threat to public health. The increasing emergence of drug-resistant bacteria requires the discovery of novel antibacterial agents. Quinoline derivatives have previously been reported to exhibit antimalarial, antiviral, antitumor, antiulcer, anti...

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Main Authors: Riaz, Faiza, Hossain, Md Sanower, Roney, Miah, Ali, Yousaf, Qureshi, Saira, Muhammad, Riaz, Moshawih, Said, Shafida, Abd Hamid, Seidel, Veronique, Ur Rashid, Haroon, Long, Chiau Ming
Format: Article
Language:English
English
Published: Taylor and Francis Ltd. 2023
Subjects:
HD Industries. Land use. Labor
Q Science (General)
SH Aquaculture. Fisheries. Angling
T Technology (General)
TD Environmental technology. Sanitary engineering
Online Access:http://umpir.ump.edu.my/id/eprint/40528/1/Evaluation%20of%20potential%20bacterial%20protease%20inhibitor%20properties.pdf
http://umpir.ump.edu.my/id/eprint/40528/2/Evaluation%20of%20potential%20bacterial%20protease%20inhibitor%20properties%20of%20selected%20hydroxyquinoline%20derivatives_ABS.pdf
http://umpir.ump.edu.my/id/eprint/40528/
https://doi.org/10.1080/07391102.2022.2146200
https://doi.org/10.1080/07391102.2022.2146200
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spelling my.ump.umpir.405282024-04-30T06:30:16Z http://umpir.ump.edu.my/id/eprint/40528/ Evaluation of potential bacterial protease inhibitor properties of selected hydroxyquinoline derivatives : An in silico docking and molecular dynamics simulation approach Riaz, Faiza Hossain, Md Sanower Roney, Miah Ali, Yousaf Qureshi, Saira Muhammad, Riaz Moshawih, Said Shafida, Abd Hamid Seidel, Veronique Ur Rashid, Haroon Long, Chiau Ming HD Industries. Land use. Labor Q Science (General) SH Aquaculture. Fisheries. Angling T Technology (General) TD Environmental technology. Sanitary engineering Antimicrobial drug resistance (AMR) is a severe global threat to public health. The increasing emergence of drug-resistant bacteria requires the discovery of novel antibacterial agents. Quinoline derivatives have previously been reported to exhibit antimalarial, antiviral, antitumor, antiulcer, antioxidant and, most interestingly, antibacterial properties. In this study, we evaluated the binding affinity of three newly designed hydroxyquinolines derived from sulfanilamide (1), 4-amino benzoic acid (2) and sulfanilic acid (3) towards five bacterial protein targets (PDB ID: 1JIJ, 3VOB, 1ZI0, 6F86, 4CJN). The three derivatives were designed considering the amino acid residues identified at the active site of each protein involved in the binding of each co-crystallized ligand and drug-likeness properties. The ligands displayed binding energy values with the target proteins ranging from −2.17 to −8.45 kcal/mol. Compounds (1) and (3) showed the best binding scores towards 1ZI0/3VOB and 1JIJ/4CJN, respectively, which may serve as new antibiotic scaffolds. Our in silico results suggest that sulfanilamide (1) or sulfanilic acid (3) hydroxyquinoline derivatives have the potential to be developed as bacterial inhibitors, particularly MRSA inhibitors. But before that, it must go through the proper preclinical and clinical trials for further scientific validation. Further experimental studies are warranted to explore the antibacterial potential of these compounds through preclinical and clinical studies. Communicated by Ramaswamy H. Sarma. Taylor and Francis Ltd. 2023 Article PeerReviewed pdf en http://umpir.ump.edu.my/id/eprint/40528/1/Evaluation%20of%20potential%20bacterial%20protease%20inhibitor%20properties.pdf pdf en http://umpir.ump.edu.my/id/eprint/40528/2/Evaluation%20of%20potential%20bacterial%20protease%20inhibitor%20properties%20of%20selected%20hydroxyquinoline%20derivatives_ABS.pdf Riaz, Faiza and Hossain, Md Sanower and Roney, Miah and Ali, Yousaf and Qureshi, Saira and Muhammad, Riaz and Moshawih, Said and Shafida, Abd Hamid and Seidel, Veronique and Ur Rashid, Haroon and Long, Chiau Ming (2023) Evaluation of potential bacterial protease inhibitor properties of selected hydroxyquinoline derivatives : An in silico docking and molecular dynamics simulation approach. Journal of Biomolecular Structure and Dynamics, 41 (19). pp. 9756-9769. ISSN 0739-1102. (Published) https://doi.org/10.1080/07391102.2022.2146200 https://doi.org/10.1080/07391102.2022.2146200
institution Universiti Malaysia Pahang Al-Sultan Abdullah
building UMPSA Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Pahang Al-Sultan Abdullah
content_source UMPSA Institutional Repository
url_provider http://umpir.ump.edu.my/
language English
English
topic HD Industries. Land use. Labor
Q Science (General)
SH Aquaculture. Fisheries. Angling
T Technology (General)
TD Environmental technology. Sanitary engineering
spellingShingle HD Industries. Land use. Labor
Q Science (General)
SH Aquaculture. Fisheries. Angling
T Technology (General)
TD Environmental technology. Sanitary engineering
Riaz, Faiza
Hossain, Md Sanower
Roney, Miah
Ali, Yousaf
Qureshi, Saira
Muhammad, Riaz
Moshawih, Said
Shafida, Abd Hamid
Seidel, Veronique
Ur Rashid, Haroon
Long, Chiau Ming
Evaluation of potential bacterial protease inhibitor properties of selected hydroxyquinoline derivatives : An in silico docking and molecular dynamics simulation approach
description Antimicrobial drug resistance (AMR) is a severe global threat to public health. The increasing emergence of drug-resistant bacteria requires the discovery of novel antibacterial agents. Quinoline derivatives have previously been reported to exhibit antimalarial, antiviral, antitumor, antiulcer, antioxidant and, most interestingly, antibacterial properties. In this study, we evaluated the binding affinity of three newly designed hydroxyquinolines derived from sulfanilamide (1), 4-amino benzoic acid (2) and sulfanilic acid (3) towards five bacterial protein targets (PDB ID: 1JIJ, 3VOB, 1ZI0, 6F86, 4CJN). The three derivatives were designed considering the amino acid residues identified at the active site of each protein involved in the binding of each co-crystallized ligand and drug-likeness properties. The ligands displayed binding energy values with the target proteins ranging from −2.17 to −8.45 kcal/mol. Compounds (1) and (3) showed the best binding scores towards 1ZI0/3VOB and 1JIJ/4CJN, respectively, which may serve as new antibiotic scaffolds. Our in silico results suggest that sulfanilamide (1) or sulfanilic acid (3) hydroxyquinoline derivatives have the potential to be developed as bacterial inhibitors, particularly MRSA inhibitors. But before that, it must go through the proper preclinical and clinical trials for further scientific validation. Further experimental studies are warranted to explore the antibacterial potential of these compounds through preclinical and clinical studies. Communicated by Ramaswamy H. Sarma.
format Article
author Riaz, Faiza
Hossain, Md Sanower
Roney, Miah
Ali, Yousaf
Qureshi, Saira
Muhammad, Riaz
Moshawih, Said
Shafida, Abd Hamid
Seidel, Veronique
Ur Rashid, Haroon
Long, Chiau Ming
author_facet Riaz, Faiza
Hossain, Md Sanower
Roney, Miah
Ali, Yousaf
Qureshi, Saira
Muhammad, Riaz
Moshawih, Said
Shafida, Abd Hamid
Seidel, Veronique
Ur Rashid, Haroon
Long, Chiau Ming
author_sort Riaz, Faiza
title Evaluation of potential bacterial protease inhibitor properties of selected hydroxyquinoline derivatives : An in silico docking and molecular dynamics simulation approach
title_short Evaluation of potential bacterial protease inhibitor properties of selected hydroxyquinoline derivatives : An in silico docking and molecular dynamics simulation approach
title_full Evaluation of potential bacterial protease inhibitor properties of selected hydroxyquinoline derivatives : An in silico docking and molecular dynamics simulation approach
title_fullStr Evaluation of potential bacterial protease inhibitor properties of selected hydroxyquinoline derivatives : An in silico docking and molecular dynamics simulation approach
title_full_unstemmed Evaluation of potential bacterial protease inhibitor properties of selected hydroxyquinoline derivatives : An in silico docking and molecular dynamics simulation approach
title_sort evaluation of potential bacterial protease inhibitor properties of selected hydroxyquinoline derivatives : an in silico docking and molecular dynamics simulation approach
publisher Taylor and Francis Ltd.
publishDate 2023
url http://umpir.ump.edu.my/id/eprint/40528/1/Evaluation%20of%20potential%20bacterial%20protease%20inhibitor%20properties.pdf
http://umpir.ump.edu.my/id/eprint/40528/2/Evaluation%20of%20potential%20bacterial%20protease%20inhibitor%20properties%20of%20selected%20hydroxyquinoline%20derivatives_ABS.pdf
http://umpir.ump.edu.my/id/eprint/40528/
https://doi.org/10.1080/07391102.2022.2146200
https://doi.org/10.1080/07391102.2022.2146200
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score 13.235362

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