Marine macrolides as an efficient source of FMS-like tyrosine kinase 3 inhibitors: A comprehensive approach of in silico virtual screening
- Title
- Marine macrolides as an efficient source of FMS-like tyrosine kinase 3 inhibitors: A comprehensive approach of in silico virtual screening
- Creator
- Khan S.U.; Pushparaj K.; Balasubramanian B.; Meyyazhagan A.; Alghamdi S.; Alghamdi A.; Kadaikunnan S.; Alharbi N.S.; Khaled J.M.; Thiruvengadam M.
- Description
- Marine organisms are a definitive source of antibiotics and kinase inhibitors which provide cues for discovering novel drug leads. Marine macrolides are getting much attraction due to their enzyme inhibitory potential. The present study comprehensively dealt with the virtual screening and structure-based prediction of macrolide compounds against FMS-like tyrosine kinase 3 receptors (FLT3). The FLT3 was chosen as a biological target against the 990 marine macrolides. Before the virtual screening of macrolide compounds, validation of molecular docking was carried out by re-docking of co-crystallized Gilteritinib within the FLT3. Among the selected 990 candidates of marine macrolides, 311 were failed due to the generation of insufficient conformers. Amongst the successful compounds, 22 compounds were also failed to dock within the receptor, while the remaining 657 marine macrolide entities elicited successful docking. The HYBRID Chemguass4 Score ranged from -10.17 to -0.02. This vast difference in the HYBRID ChemGuass4 score is attributed to the difference in binding potential with the receptor's binding pocket. The top ten compounds were selected based on the HYBRID ChemGuass4 Score lower than -8.0 against FLT3. The pharmacokinetics and ADME properties revealed the drug likeliness of the macrolides. 2022 SAAB
- Source
- South African Journal of Botany, Vol-148, pp. 93-103.
- Date
- 2022-01-01
- Publisher
- Elsevier B.V.
- Subject
- Docking; Drug; FMS-like tyrosine kinase 3; Marine macrolides; Virtual screening
- Coverage
- Khan S.U., Department of Pharmacy, Abasyn University Peshawar, Khyber Pakhtunkhwa, 25000, Pakistan; Pushparaj K., Department of Zoology, School of Biosciences, Avinashilingam Institute for Home Science and Higher Education for Women, Tamil Nadu, Coimbatore, 641043, India; Balasubramanian B., Department of Food Science and Biotechnology, College of Life Science, Sejong University, Seoul, 05006, South Korea; Meyyazhagan A., Department of Life Science, CHRIST (Deemed to be University), Karnataka, Bengaluru, 560076, India; Alghamdi S., Pharmaceutical Chemistry Department, Faculty of Clinical Pharmacy, Albaha University, Al Baha, P.O. Box 1988, Saudi Arabia; Alghamdi A., Department of Clinical Pharmacy, Faculty of Clinical Pharmacy, Albaha University, Albaha, P.O. Box 1988 Al Baha, Saudi Arabia; Kadaikunnan S., Department of Botany and Microbiology, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia; Alharbi N.S., Department of Botany and Microbiology, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia; Khaled J.M., Department of Botany and Microbiology, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia; Thiruvengadam M., Department of Crop Science, College of Sanghuh Life Science, Konkuk University, Seoul, South Korea
- Rights
- All Open Access; Hybrid Gold Open Access
- Relation
- ISSN: 2546299; CODEN: SAJBD
- Format
- Online
- Language
- English
- Type
- Article
Collection
Citation
Khan S.U.; Pushparaj K.; Balasubramanian B.; Meyyazhagan A.; Alghamdi S.; Alghamdi A.; Kadaikunnan S.; Alharbi N.S.; Khaled J.M.; Thiruvengadam M., “Marine macrolides as an efficient source of FMS-like tyrosine kinase 3 inhibitors: A comprehensive approach of in silico virtual screening,” CHRIST (Deemed To Be University) Institutional Repository, accessed March 1, 2025, https://archives.christuniversity.in/items/show/14950.