Natural defense against multi-drug resistant <i>Pseudomonas aeruginosa</i>: <i>Cassia occidentalis</i> L. <i>in vitro</i> and <i>in silico</i> antibacterial activity
<p dir="ltr"><i>Cassia occidentalis </i>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 met...
محفوظ في:
| المؤلف الرئيسي: | |
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| مؤلفون آخرون: | , , , , , , , , , , , |
| منشور في: |
2023
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إضافة وسم
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| _version_ | 1864513507184082944 |
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| author | Raihan Rahman Imon (9286530) |
| author2 | Md. Enamul Kabir Talukder (19479754) Shahina Akhter (19479757) Md. Saidul Islam (4870867) Foysal Ahammad (9286524) K. M. Anis-Ul-Haque (8524602) Md. Moniruzzaman (4345495) Mirola Afroze (17706167) Mala Khan (13456878) Mohammad Abu Hena Mostofa Jamal (19479760) Tanveer A. Wani (2153461) Mohammad Jashim Uddin (18009299) Md. Mashiar Rahman (15219829) |
| author2_role | author author author author author author author author author author author author |
| author_facet | Raihan Rahman Imon (9286530) Md. Enamul Kabir Talukder (19479754) Shahina Akhter (19479757) Md. Saidul Islam (4870867) Foysal Ahammad (9286524) K. M. Anis-Ul-Haque (8524602) Md. Moniruzzaman (4345495) Mirola Afroze (17706167) Mala Khan (13456878) Mohammad Abu Hena Mostofa Jamal (19479760) Tanveer A. Wani (2153461) Mohammad Jashim Uddin (18009299) Md. Mashiar Rahman (15219829) |
| author_role | author |
| dc.creator.none.fl_str_mv | Raihan Rahman Imon (9286530) Md. Enamul Kabir Talukder (19479754) Shahina Akhter (19479757) Md. Saidul Islam (4870867) Foysal Ahammad (9286524) K. M. Anis-Ul-Haque (8524602) Md. Moniruzzaman (4345495) Mirola Afroze (17706167) Mala Khan (13456878) Mohammad Abu Hena Mostofa Jamal (19479760) Tanveer A. Wani (2153461) Mohammad Jashim Uddin (18009299) Md. Mashiar Rahman (15219829) |
| dc.date.none.fl_str_mv | 2023-10-23T15:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1039/d3ra03923d |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Natural_defense_against_multi-drug_resistant_i_Pseudomonas_aeruginosa_i_i_Cassia_occidentalis_i_L_i_in_vitro_i_and_i_in_silico_i_antibacterial_activity/26827744 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Biological sciences Microbiology Biomedical and clinical sciences Pharmacology and pharmaceutical sciences Health sciences Traditional, complementary and integrative medicine Cassia occidentalis L. Indigenous Medicine Traditional Medicine Multi-Drug Resistant (MDR) Bacteria Pseudomonas aeruginosa LasR Protein |
| dc.title.none.fl_str_mv | Natural defense against multi-drug resistant <i>Pseudomonas aeruginosa</i>: <i>Cassia occidentalis</i> L. <i>in vitro</i> and <i>in silico</i> antibacterial activity |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr"><i>Cassia occidentalis </i>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 <i>C. occidentalis</i> 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<sup>−1</sup> for MECOL and 83.33 ± 36.08 μg mL<sup>−1</sup> for EAECOL, and an MBC of 125 μg mL<sup>−1</sup>. 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(3<i>H</i>)-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 <i>C. occidentalis</i> in treating bacterial infections, highlighting the potential of the three compounds as leads for developing LasR inhibitors to combat multi-drug resistant P. aeruginosa.</p><h2>Other Information</h2><p dir="ltr">Published in: RSC Advances<br>License: <a href="https://creativecommons.org/licenses/by/4.0" target="_blank">https://creativecommons.org/licenses/by/4.0</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1039/d3ra03923d" target="_blank">https://dx.doi.org/10.1039/d3ra03923d</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_0f185fb7bd5133f3b30569a34780f4d6 |
| identifier_str_mv | 10.1039/d3ra03923d |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/26827744 |
| publishDate | 2023 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Natural defense against multi-drug resistant <i>Pseudomonas aeruginosa</i>: <i>Cassia occidentalis</i> L. <i>in vitro</i> and <i>in silico</i> antibacterial activityRaihan Rahman Imon (9286530)Md. Enamul Kabir Talukder (19479754)Shahina Akhter (19479757)Md. Saidul Islam (4870867)Foysal Ahammad (9286524)K. M. Anis-Ul-Haque (8524602)Md. Moniruzzaman (4345495)Mirola Afroze (17706167)Mala Khan (13456878)Mohammad Abu Hena Mostofa Jamal (19479760)Tanveer A. Wani (2153461)Mohammad Jashim Uddin (18009299)Md. Mashiar Rahman (15219829)Biological sciencesMicrobiologyBiomedical and clinical sciencesPharmacology and pharmaceutical sciencesHealth sciencesTraditional, complementary and integrative medicineCassia occidentalis L.Indigenous MedicineTraditional MedicineMulti-Drug Resistant (MDR) BacteriaPseudomonas aeruginosaLasR Protein<p dir="ltr"><i>Cassia occidentalis </i>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 <i>C. occidentalis</i> 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<sup>−1</sup> for MECOL and 83.33 ± 36.08 μg mL<sup>−1</sup> for EAECOL, and an MBC of 125 μg mL<sup>−1</sup>. 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(3<i>H</i>)-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 <i>C. occidentalis</i> in treating bacterial infections, highlighting the potential of the three compounds as leads for developing LasR inhibitors to combat multi-drug resistant P. aeruginosa.</p><h2>Other Information</h2><p dir="ltr">Published in: RSC Advances<br>License: <a href="https://creativecommons.org/licenses/by/4.0" target="_blank">https://creativecommons.org/licenses/by/4.0</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1039/d3ra03923d" target="_blank">https://dx.doi.org/10.1039/d3ra03923d</a></p>2023-10-23T15:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1039/d3ra03923dhttps://figshare.com/articles/journal_contribution/Natural_defense_against_multi-drug_resistant_i_Pseudomonas_aeruginosa_i_i_Cassia_occidentalis_i_L_i_in_vitro_i_and_i_in_silico_i_antibacterial_activity/26827744CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/268277442023-10-23T15:00:00Z |
| spellingShingle | Natural defense against multi-drug resistant <i>Pseudomonas aeruginosa</i>: <i>Cassia occidentalis</i> L. <i>in vitro</i> and <i>in silico</i> antibacterial activity Raihan Rahman Imon (9286530) Biological sciences Microbiology Biomedical and clinical sciences Pharmacology and pharmaceutical sciences Health sciences Traditional, complementary and integrative medicine Cassia occidentalis L. Indigenous Medicine Traditional Medicine Multi-Drug Resistant (MDR) Bacteria Pseudomonas aeruginosa LasR Protein |
| status_str | publishedVersion |
| title | Natural defense against multi-drug resistant <i>Pseudomonas aeruginosa</i>: <i>Cassia occidentalis</i> L. <i>in vitro</i> and <i>in silico</i> antibacterial activity |
| title_full | Natural defense against multi-drug resistant <i>Pseudomonas aeruginosa</i>: <i>Cassia occidentalis</i> L. <i>in vitro</i> and <i>in silico</i> antibacterial activity |
| title_fullStr | Natural defense against multi-drug resistant <i>Pseudomonas aeruginosa</i>: <i>Cassia occidentalis</i> L. <i>in vitro</i> and <i>in silico</i> antibacterial activity |
| title_full_unstemmed | Natural defense against multi-drug resistant <i>Pseudomonas aeruginosa</i>: <i>Cassia occidentalis</i> L. <i>in vitro</i> and <i>in silico</i> antibacterial activity |
| title_short | Natural defense against multi-drug resistant <i>Pseudomonas aeruginosa</i>: <i>Cassia occidentalis</i> L. <i>in vitro</i> and <i>in silico</i> antibacterial activity |
| title_sort | Natural defense against multi-drug resistant <i>Pseudomonas aeruginosa</i>: <i>Cassia occidentalis</i> L. <i>in vitro</i> and <i>in silico</i> antibacterial activity |
| topic | Biological sciences Microbiology Biomedical and clinical sciences Pharmacology and pharmaceutical sciences Health sciences Traditional, complementary and integrative medicine Cassia occidentalis L. Indigenous Medicine Traditional Medicine Multi-Drug Resistant (MDR) Bacteria Pseudomonas aeruginosa LasR Protein |