دورية أكاديمية
Repurposing phytochemicals of Citrullus colocynthis against maltase-glucoamylase using molecular docking, MMGBSA, MD simulation and linear regression to identify potential anti-diabetic compounds.
| العنوان: | Repurposing phytochemicals of Citrullus colocynthis against maltase-glucoamylase using molecular docking, MMGBSA, MD simulation and linear regression to identify potential anti-diabetic compounds. |
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| المؤلفون: | Sahu P; Central Molecular Laboratory, Govind Ballabh Pant Institute of Post Graduate Medical Education and Research, New Delhi, India., Sahoo R; Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, Uttar Pradesh, India.; Biochemical Sciences Division, CSIR-National Chemical Laboratory, Pune, Maharashtra, India., Sahu AK; Department of Bioinformatics, Centre for Post Graduate Studies, Odisha University of Agriculture and Technology, Bhubaneswar, Odisha, India., Saluja SS; Central Molecular Laboratory, Govind Ballabh Pant Institute of Post Graduate Medical Education and Research, New Delhi, India.; Department of Gastrointestinal Surgery, Govind Ballabh Pant Institute of Post Graduate Medical Education and Research, New Delhi, India., Behera B; Department of Dravyaguna, Ayurvedic and Unani Tibbia College, New Delhi, India. |
| المصدر: | Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 Jul; Vol. 42 (10), pp. 5197-5206. Date of Electronic Publication: 2023 Jun 22. |
| 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- |
| مواضيع طبية MeSH: | Molecular Docking Simulation* , Molecular Dynamics Simulation* , Citrullus colocynthis*/chemistry , Phytochemicals*/chemistry , Phytochemicals*/pharmacology , Hypoglycemic Agents*/chemistry , Hypoglycemic Agents*/pharmacology , alpha-Glucosidases*/chemistry , alpha-Glucosidases*/metabolism, Glycoside Hydrolase Inhibitors/chemistry ; Glycoside Hydrolase Inhibitors/pharmacology ; Humans ; Protein Binding ; Plant Extracts/chemistry ; Plant Extracts/pharmacology |
| مستخلص: | Diabetes is a common lifestyle disorder found in populations of different age groups. Maltase-glucoamylase catalyses the release of the glucose molecule in the final enzymatic reaction of starch digestion; therefore, inhibition of maltase-glucoamylase is one of the approaches in the development of therapeutics for diabetes. Citrullus colocynthis is commonly recommended in Ayurveda for the treatment of diabetes. The current study applied a structure-based drug design approach to repurpose the phytochemicals of Citrullus colocynthis to identify potential inhibitors for maltase-glucoamylase. 70 phytochemicals of Citrullus colocynthis were screened against maltase-glucoamylase and top 5 molecules 8-p-hydroxybenzylisovitexin, isoorientin, cucurbitacin B, cucurbitacin E, and cucurbitacin I with significant binding energy of -10 kcal/mol, -9.9 kcal/mol, -9.6 kcal/mol, -9.2 kcal/mol, and -7.7 kcal/mol were identified. Furthermore, MMGBSA, pharmacokinetics properties and toxicity prediction were performed on the five identified molecules and top 3 molecules were selected for molecular dynamics (MD) simulation. It was observed from the structural flexibility and dynamic behaviour of the systems that conformational changes were noticed in the complexes as compared to its native state, which suggests that the 3 molecules, namely 8-p-hydroxybenzylisovitexin, isoorientin, and cucurbitacin I of Citrullus colocynthis may act as inhibitors for maltase-glucoamylase.Communicated by Ramaswamy H. Sarma. |
| فهرسة مساهمة: | Keywords: Citrullus colocynthis; Phytochemicals; diabetes; linear regression; molecular dynamics simulation |
| تواريخ الأحداث: | Date Created: 20230623 Date Completed: 20240519 Latest Revision: 20240519 |
| رمز التحديث: | 20240520 |
| DOI: | 10.1080/07391102.2023.2225107 |
| PMID: | 37350097 |
| قاعدة البيانات: | MEDLINE |
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Full Text Finder | تدمد: | 1538-0254 |
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| DOI: | 10.1080/07391102.2023.2225107 |