دورية أكاديمية
Structure-based virtual screening and molecular docking approaches to identify potential inhibitors against KIF2C to combat glioma.
| العنوان: | Structure-based virtual screening and molecular docking approaches to identify potential inhibitors against KIF2C to combat glioma. |
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| المؤلفون: | Hussein D; King Fahd Medical Research Center, King Abdulaziz University, Jeddah, Saudi Arabia.; Department of Medical Laboratory Sciences, Faculty of Applied Medical Sciences, King Abdulaziz University, Jeddah, Saudi Arabia., Saka M; King Fahd Medical Research Center, King Abdulaziz University, Jeddah, Saudi Arabia.; Department of Medical Laboratory Sciences, Faculty of Applied Medical Sciences, King Abdulaziz University, Jeddah, Saudi Arabia., Baeesa S; Division of Neurosurgery, Faculty of Medicine, King Abdulaziz University, Jeddah, Saudi Arabia., Bangash M; Division of Neurosurgery, Faculty of Medicine, King Abdulaziz University, Jeddah, Saudi Arabia., Alghamdi F; Pathology Department, Faculty of Medicine, King Abdulaziz University, Jeddah, Saudi Arabia., Al Zughaibi T; King Fahd Medical Research Center, King Abdulaziz University, Jeddah, Saudi Arabia.; Department of Medical Laboratory Sciences, Faculty of Applied Medical Sciences, King Abdulaziz University, Jeddah, Saudi Arabia., AlAjmi MF; Department of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia., Haque S; Research and Scientific Studies Unit, College of Nursing and Allied Health Sciences, Jazan University, Jazan, Saudi Arabia.; Gilbert and Rose-Marie Chagoury School of Medicine, Lebanese American University, Beirut, Lebanon.; Centre of Medical and Bio-Allied Health Sciences Research, Ajman University, Ajman, United Arab Emirates., Rehman MT; Department of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.; Centre of Medical and Bio-Allied Health Sciences Research, Ajman University, Ajman, United Arab Emirates. |
| المصدر: | Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Nov 09, pp. 1-14. Date of Electronic Publication: 2023 Nov 09. |
| Publication Model: | Ahead of Print |
| نوع المنشور: | Journal Article |
| اللغة: | English |
| بيانات الدورية: | Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE |
| أسماء مطبوعة: | Publication: June 2012- : Oxon, UK : Taylor & Francis Original Publication: Guilderland, NY : Adenine Press, [c1983- |
| مستخلص: | Glioma, a kind of malignant brain tumor, is extremely lethal. Kinesin family member 2C (KIF2C) was found to have an aberrant expression in several cancer types, including lung cancer and glioma. KIF2C may therefore be a useful therapeutic target for the treatment of glioma. In the current study, new drug candidates that may function as KIF2C enzyme inhibitors were discovered. MTi OpenScreen was used to carry out the structure-based virtual screening of an inbuilt drug library containing 150,000 compounds. These compounds belong to different classes, such as natural product-based compounds (NP-lib), purchasable approved drugs (Drugs-lib), and food constituents compound collection (FOOD-lib). Based on their binding affinities, a total of 84 compounds were further pushed to calculate ADMET properties. The compounds (16) meeting the ADMET cutoff ranges were then further docked to the receptor to find their plausible binding modes using the Glide tool's standard precision (SP) technique. The docking results were examined using the Glide gscore, and the best binding compounds (Rimacalib and Sarizotan) were chosen to test their stability with KIF2C protein through molecular dynamics (MD) simulation. Similarly, Principal Component Analysis and cross-correlation matrix were also examined. The MM/GBSA binding free energies showed a considerable energy contribution in the binding of hits with the KIF2C. Collectively, these findings strongly suggest the potential of the lead compounds to inhibit the biological function of KIF2C, emphasizing the need for further investigation in this area.Communicated by Ramaswamy H. Sarma. |
| فهرسة مساهمة: | Keywords: Glioma; KIF2C; Lipinski’s rule of five; MD simulation; virtual screening |
| تواريخ الأحداث: | Date Created: 20231109 Latest Revision: 20231109 |
| رمز التحديث: | 20231109 |
| DOI: | 10.1080/07391102.2023.2278750 |
| PMID: | 37942622 |
| قاعدة البيانات: | MEDLINE |
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Full Text Finder | تدمد: | 1538-0254 |
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| DOI: | 10.1080/07391102.2023.2278750 |