Identification of natural FtsZ inhibitors through computational approaches to combat drug-resistant tuberculosis
The Mycobacterial cell division protein FtsZ is a promising target for addressing multidrug-resistant tuberculosis (MDR-TB). We employed computational strategies to screen a large library of natural compounds for FtsZ inhibitors. Our virtual screening process involved high-throughput docking simulat...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-07-01
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| Series: | Results in Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715625003376 |
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| author | Rajkamal Bharti Shruti Mishra Achyut Pandey |
| author_facet | Rajkamal Bharti Shruti Mishra Achyut Pandey |
| author_sort | Rajkamal Bharti |
| collection | DOAJ |
| description | The Mycobacterial cell division protein FtsZ is a promising target for addressing multidrug-resistant tuberculosis (MDR-TB). We employed computational strategies to screen a large library of natural compounds for FtsZ inhibitors. Our virtual screening process involved high-throughput docking simulations, standard precision and extra precision docking, and in silico ADME analysis to evaluate the drug-likeness of selected compounds. Four promising ligands were identified, with two emerging as potential FtsZ ligands: CID_5487121 (Capuramycin) and CID_71452248 (Deacetylkirschsteinin). These molecules exhibited high docking affinities and consistent behavior throughout molecular dynamics simulations. Our findings demonstrate the potential of these compounds as leads for further experimental validation and development of novel therapeutics against MDR-TB. Additionally, the molecular dynamics simulations provided insights into the stability and interaction patterns of these compounds with the FtsZ protein, highlighting their potential as strong inhibitors. The comprehensive ADME analysis ensured that these compounds possess favorable drug-like properties, making them viable candidates for further development. |
| format | Article |
| id | doaj-art-b538ccb3ae574116bf526ccdda491ba1 |
| institution | Kabale University |
| issn | 2211-7156 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj-art-b538ccb3ae574116bf526ccdda491ba12025-08-20T04:00:33ZengElsevierResults in Chemistry2211-71562025-07-011610235410.1016/j.rechem.2025.102354Identification of natural FtsZ inhibitors through computational approaches to combat drug-resistant tuberculosisRajkamal Bharti0Shruti Mishra1Achyut Pandey2School of Biotechnology, Jawaharlal Nehru University, New Delhi, 110067, IndiaSchool of Biosciences and Technology, Galgotias University, Greater Noida, Gautam Buddha Nagar, Uttar Pradesh, 203201, IndiaSchool of Biosciences and Technology, Galgotias University, Greater Noida, Gautam Buddha Nagar, Uttar Pradesh, 203201, India; Corresponding author.The Mycobacterial cell division protein FtsZ is a promising target for addressing multidrug-resistant tuberculosis (MDR-TB). We employed computational strategies to screen a large library of natural compounds for FtsZ inhibitors. Our virtual screening process involved high-throughput docking simulations, standard precision and extra precision docking, and in silico ADME analysis to evaluate the drug-likeness of selected compounds. Four promising ligands were identified, with two emerging as potential FtsZ ligands: CID_5487121 (Capuramycin) and CID_71452248 (Deacetylkirschsteinin). These molecules exhibited high docking affinities and consistent behavior throughout molecular dynamics simulations. Our findings demonstrate the potential of these compounds as leads for further experimental validation and development of novel therapeutics against MDR-TB. Additionally, the molecular dynamics simulations provided insights into the stability and interaction patterns of these compounds with the FtsZ protein, highlighting their potential as strong inhibitors. The comprehensive ADME analysis ensured that these compounds possess favorable drug-like properties, making them viable candidates for further development.http://www.sciencedirect.com/science/article/pii/S2211715625003376Mycobacterium tuberculosisMolecular dynamics simulationFtsZ inhibitorsMycobacterial cell divisionMultidrug-resistant tuberculosis (MDR-TB)Antimicrobial resistance |
| spellingShingle | Rajkamal Bharti Shruti Mishra Achyut Pandey Identification of natural FtsZ inhibitors through computational approaches to combat drug-resistant tuberculosis Results in Chemistry Mycobacterium tuberculosis Molecular dynamics simulation FtsZ inhibitors Mycobacterial cell division Multidrug-resistant tuberculosis (MDR-TB) Antimicrobial resistance |
| title | Identification of natural FtsZ inhibitors through computational approaches to combat drug-resistant tuberculosis |
| title_full | Identification of natural FtsZ inhibitors through computational approaches to combat drug-resistant tuberculosis |
| title_fullStr | Identification of natural FtsZ inhibitors through computational approaches to combat drug-resistant tuberculosis |
| title_full_unstemmed | Identification of natural FtsZ inhibitors through computational approaches to combat drug-resistant tuberculosis |
| title_short | Identification of natural FtsZ inhibitors through computational approaches to combat drug-resistant tuberculosis |
| title_sort | identification of natural ftsz inhibitors through computational approaches to combat drug resistant tuberculosis |
| topic | Mycobacterium tuberculosis Molecular dynamics simulation FtsZ inhibitors Mycobacterial cell division Multidrug-resistant tuberculosis (MDR-TB) Antimicrobial resistance |
| url | http://www.sciencedirect.com/science/article/pii/S2211715625003376 |
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