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Natural defense against multi-drug resistant Pseudomonas aeruginosa: Cassia occidentalis L. in vitro and in silico antibacterial activity

Cassia occidentalis L. is widely used in indigenous and traditional medicine, but its impact on multi-drug resistant (MDR) bacterial infections mostly remains unknown. Therefore, this study aimed to evaluate the in vitro antibacterial efficiency of methanol and ethyl acetate extracts of C. occidenta...

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Autores principales: Imon, Raihan Rahman, Kabir Talukder, Md. Enamul, Akhter, Shahina, Islam, Md. Saidul, Ahammad, Foysal, Anis-Ul-Haque, K. M., Moniruzzaman, Md., Afroze, Mirola, Khan, Mala, Hena Mostofa Jamal, Mohammad Abu, Wani, Tanveer A., Uddin, Mohammad Jashim, Rahman, Md. Mashiar
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10543200/
https://www.ncbi.nlm.nih.gov/pubmed/37790109
http://dx.doi.org/10.1039/d3ra03923d
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author Imon, Raihan Rahman
Kabir Talukder, Md. Enamul
Akhter, Shahina
Islam, Md. Saidul
Ahammad, Foysal
Anis-Ul-Haque, K. M.
Moniruzzaman, Md.
Afroze, Mirola
Khan, Mala
Hena Mostofa Jamal, Mohammad Abu
Wani, Tanveer A.
Uddin, Mohammad Jashim
Rahman, Md. Mashiar
author_facet Imon, Raihan Rahman
Kabir Talukder, Md. Enamul
Akhter, Shahina
Islam, Md. Saidul
Ahammad, Foysal
Anis-Ul-Haque, K. M.
Moniruzzaman, Md.
Afroze, Mirola
Khan, Mala
Hena Mostofa Jamal, Mohammad Abu
Wani, Tanveer A.
Uddin, Mohammad Jashim
Rahman, Md. Mashiar
author_sort Imon, Raihan Rahman
collection PubMed
description Cassia occidentalis L. is widely used in indigenous and traditional medicine, but its impact on multi-drug resistant (MDR) bacterial infections mostly remains unknown. Therefore, this study aimed to evaluate the in vitro antibacterial efficiency of methanol and ethyl acetate extracts of C. occidentalis L. leaves (MECOL and EAECOL) against multi-drug resistant Pseudomonas aeruginosa and to identify potential antibacterial agents through computational studies targeting the LasR protein. Initially, 82 compounds were identified using GC-MS analysis, and the functional groups were determined through FT-IR analysis. Both extracts of the plant exhibited dose-dependent antibacterial activity, with MICs of 104.16 ± 36.08 μg mL(−1) for MECOL and 83.33 ± 36.08 μg mL(−1) for EAECOL, and an MBC of 125 μg mL(−1). Among the 82 compounds, 12 potential compounds were identified based on binding scores using molecular docking with the LasR protein and MM-GBSA analysis. Furthermore, screening for ADME properties, including physicochemical features, water solubility, lipophilicity, RO5 compliance, and toxicity, identified the top three compounds: methyl dihydrojasmonate, methyl benzoate, and 4a-methyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone, which also demonstrated binding affinity with the active site residues of the LpxC protein of the bacteria. Additionally, molecular dynamics (MD) simulations confirmed the binding reliability of these three phytochemicals to LasR's active pocket, comparable to the protein native inhibitory ligands (C12-HSL). The study offers scientific support for the traditional use of C. occidentalis in treating bacterial infections, highlighting the potential of the three compounds as leads for developing LasR inhibitors to combat multi-drug resistant P. aeruginosa.
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spelling pubmed-105432002023-10-03 Natural defense against multi-drug resistant Pseudomonas aeruginosa: Cassia occidentalis L. in vitro and in silico antibacterial activity Imon, Raihan Rahman Kabir Talukder, Md. Enamul Akhter, Shahina Islam, Md. Saidul Ahammad, Foysal Anis-Ul-Haque, K. M. Moniruzzaman, Md. Afroze, Mirola Khan, Mala Hena Mostofa Jamal, Mohammad Abu Wani, Tanveer A. Uddin, Mohammad Jashim Rahman, Md. Mashiar RSC Adv Chemistry Cassia occidentalis L. is widely used in indigenous and traditional medicine, but its impact on multi-drug resistant (MDR) bacterial infections mostly remains unknown. Therefore, this study aimed to evaluate the in vitro antibacterial efficiency of methanol and ethyl acetate extracts of C. occidentalis L. leaves (MECOL and EAECOL) against multi-drug resistant Pseudomonas aeruginosa and to identify potential antibacterial agents through computational studies targeting the LasR protein. Initially, 82 compounds were identified using GC-MS analysis, and the functional groups were determined through FT-IR analysis. Both extracts of the plant exhibited dose-dependent antibacterial activity, with MICs of 104.16 ± 36.08 μg mL(−1) for MECOL and 83.33 ± 36.08 μg mL(−1) for EAECOL, and an MBC of 125 μg mL(−1). Among the 82 compounds, 12 potential compounds were identified based on binding scores using molecular docking with the LasR protein and MM-GBSA analysis. Furthermore, screening for ADME properties, including physicochemical features, water solubility, lipophilicity, RO5 compliance, and toxicity, identified the top three compounds: methyl dihydrojasmonate, methyl benzoate, and 4a-methyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone, which also demonstrated binding affinity with the active site residues of the LpxC protein of the bacteria. Additionally, molecular dynamics (MD) simulations confirmed the binding reliability of these three phytochemicals to LasR's active pocket, comparable to the protein native inhibitory ligands (C12-HSL). The study offers scientific support for the traditional use of C. occidentalis in treating bacterial infections, highlighting the potential of the three compounds as leads for developing LasR inhibitors to combat multi-drug resistant P. aeruginosa. The Royal Society of Chemistry 2023-10-02 /pmc/articles/PMC10543200/ /pubmed/37790109 http://dx.doi.org/10.1039/d3ra03923d Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Imon, Raihan Rahman
Kabir Talukder, Md. Enamul
Akhter, Shahina
Islam, Md. Saidul
Ahammad, Foysal
Anis-Ul-Haque, K. M.
Moniruzzaman, Md.
Afroze, Mirola
Khan, Mala
Hena Mostofa Jamal, Mohammad Abu
Wani, Tanveer A.
Uddin, Mohammad Jashim
Rahman, Md. Mashiar
Natural defense against multi-drug resistant Pseudomonas aeruginosa: Cassia occidentalis L. in vitro and in silico antibacterial activity
title Natural defense against multi-drug resistant Pseudomonas aeruginosa: Cassia occidentalis L. in vitro and in silico antibacterial activity
title_full Natural defense against multi-drug resistant Pseudomonas aeruginosa: Cassia occidentalis L. in vitro and in silico antibacterial activity
title_fullStr Natural defense against multi-drug resistant Pseudomonas aeruginosa: Cassia occidentalis L. in vitro and in silico antibacterial activity
title_full_unstemmed Natural defense against multi-drug resistant Pseudomonas aeruginosa: Cassia occidentalis L. in vitro and in silico antibacterial activity
title_short Natural defense against multi-drug resistant Pseudomonas aeruginosa: Cassia occidentalis L. in vitro and in silico antibacterial activity
title_sort natural defense against multi-drug resistant pseudomonas aeruginosa: cassia occidentalis l. in vitro and in silico antibacterial activity
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10543200/
https://www.ncbi.nlm.nih.gov/pubmed/37790109
http://dx.doi.org/10.1039/d3ra03923d
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