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Molecular docking studies of an isolated angucycline of Stereospermum fimbriatum, a novel anti-MRSA agent

A novel angucycline, C1 isolated from Stereospermum fimbriatum stem bark was subjected to molecular docking studies on five main targets of penicillin-binding protein 2a (PBP2a), β-lactamase, DNA topoisomerase IV, dehydrosqualene synthase (CrtM) and sortase A (SrtA) for anti-MRSA activity. The bind...

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Main Authors: Fadhlina, Anis, Sheikh Mohamed, Hassan Ibrahim, Lestari, Widya
Format: Article
Language:English
English
Published: Penerbit UTM Press, Universiti Teknologi Malaysia 2023
Subjects:
QR Microbiology
R Medicine (General)
Online Access:http://irep.iium.edu.my/106033/7/106033_Molecular%20docking%20studies%20of%20an%20isolated%20angucycline.pdf
http://irep.iium.edu.my/106033/13/106033_Molecular%20docking%20studies%20of%20an%20isolated%20angucycline_SCOPUS.pdf
http://irep.iium.edu.my/106033/
https://mjfas.utm.my/index.php/mjfas/article/view/2940/1780
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spelling my.iium.irep.1060332023-11-24T08:21:22Z http://irep.iium.edu.my/106033/ Molecular docking studies of an isolated angucycline of Stereospermum fimbriatum, a novel anti-MRSA agent Fadhlina, Anis Sheikh Mohamed, Hassan Ibrahim Lestari, Widya QR Microbiology R Medicine (General) A novel angucycline, C1 isolated from Stereospermum fimbriatum stem bark was subjected to molecular docking studies on five main targets of penicillin-binding protein 2a (PBP2a), β-lactamase, DNA topoisomerase IV, dehydrosqualene synthase (CrtM) and sortase A (SrtA) for anti-MRSA activity. The binding sites and docking scores of known inhibitors (positive control) were compared with C1. Docking analysis was carried out by AutoDock 4.0 package. The binding site of C1 closely resembled the positive control in all screened receptors. Inhibition constant of C1 was lower than the positive control tested for PBP2a, β-lactamase, dehydrosqualene synthase and sortase A except against DNA Topoisomerase IV. Structure-activity relationship (SAR) analysis of C1 showed that 7-CO was the most significant contributor to its activity since it formed hydrogen bonds with four of the five screened receptors. Molecular docking of C1 indicated that C1 can be a good candidate for new anti-MRSA drug development. Penerbit UTM Press, Universiti Teknologi Malaysia 2023-08-27 Article PeerReviewed application/pdf en http://irep.iium.edu.my/106033/7/106033_Molecular%20docking%20studies%20of%20an%20isolated%20angucycline.pdf application/pdf en http://irep.iium.edu.my/106033/13/106033_Molecular%20docking%20studies%20of%20an%20isolated%20angucycline_SCOPUS.pdf Fadhlina, Anis and Sheikh Mohamed, Hassan Ibrahim and Lestari, Widya (2023) Molecular docking studies of an isolated angucycline of Stereospermum fimbriatum, a novel anti-MRSA agent. Malaysian Journal of Fundamental and Applied Sciences, 19. pp. 553-562. ISSN 2289-5981 E-ISSN 2289-599X https://mjfas.utm.my/index.php/mjfas/article/view/2940/1780 10.11113/mjfas.v19n4.2940
institution Universiti Islam Antarabangsa Malaysia
building IIUM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider International Islamic University Malaysia
content_source IIUM Repository (IREP)
url_provider http://irep.iium.edu.my/
language English
English
topic QR Microbiology
R Medicine (General)
spellingShingle QR Microbiology
R Medicine (General)
Fadhlina, Anis
Sheikh Mohamed, Hassan Ibrahim
Lestari, Widya
Molecular docking studies of an isolated angucycline of Stereospermum fimbriatum, a novel anti-MRSA agent
description A novel angucycline, C1 isolated from Stereospermum fimbriatum stem bark was subjected to molecular docking studies on five main targets of penicillin-binding protein 2a (PBP2a), β-lactamase, DNA topoisomerase IV, dehydrosqualene synthase (CrtM) and sortase A (SrtA) for anti-MRSA activity. The binding sites and docking scores of known inhibitors (positive control) were compared with C1. Docking analysis was carried out by AutoDock 4.0 package. The binding site of C1 closely resembled the positive control in all screened receptors. Inhibition constant of C1 was lower than the positive control tested for PBP2a, β-lactamase, dehydrosqualene synthase and sortase A except against DNA Topoisomerase IV. Structure-activity relationship (SAR) analysis of C1 showed that 7-CO was the most significant contributor to its activity since it formed hydrogen bonds with four of the five screened receptors. Molecular docking of C1 indicated that C1 can be a good candidate for new anti-MRSA drug development.
format Article
author Fadhlina, Anis
Sheikh Mohamed, Hassan Ibrahim
Lestari, Widya
author_facet Fadhlina, Anis
Sheikh Mohamed, Hassan Ibrahim
Lestari, Widya
author_sort Fadhlina, Anis
title Molecular docking studies of an isolated angucycline of Stereospermum fimbriatum, a novel anti-MRSA agent
title_short Molecular docking studies of an isolated angucycline of Stereospermum fimbriatum, a novel anti-MRSA agent
title_full Molecular docking studies of an isolated angucycline of Stereospermum fimbriatum, a novel anti-MRSA agent
title_fullStr Molecular docking studies of an isolated angucycline of Stereospermum fimbriatum, a novel anti-MRSA agent
title_full_unstemmed Molecular docking studies of an isolated angucycline of Stereospermum fimbriatum, a novel anti-MRSA agent
title_sort molecular docking studies of an isolated angucycline of stereospermum fimbriatum, a novel anti-mrsa agent
publisher Penerbit UTM Press, Universiti Teknologi Malaysia
publishDate 2023
url http://irep.iium.edu.my/106033/7/106033_Molecular%20docking%20studies%20of%20an%20isolated%20angucycline.pdf
http://irep.iium.edu.my/106033/13/106033_Molecular%20docking%20studies%20of%20an%20isolated%20angucycline_SCOPUS.pdf
http://irep.iium.edu.my/106033/
https://mjfas.utm.my/index.php/mjfas/article/view/2940/1780
_version_ 1783876085427994624
score 13.22586

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