Interference of a phytoconstituent from Nymphaea lotus-derived ligand N-acetyl glucosamine with signaling receptors in diabetes mellitus development: A targeted computational analysis
Diabetes mellitus is a world-wide health concern with several millions affected in all ages. Computer-aided drug design (CADD) is a powerful tool that has revolutionized the process of discovering and developing new drugs. It provides innovative methods that can speed up drug discovery and lower cos...
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Elsevier
2025-01-01
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| Series: | Results in Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715624006969 |
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| author | Sunday Amos Onikanni Tran Nhat-Phong Dao Adewale Oluwaseun Fadaka Halliru Zailani Oluwafemi Shittu Bakare Omolola Esther Amos Ashwil Klein Valens Munyembaraga Morenike Grace Ajayi Adebola Iyabode Akinjokun Babatunji Emmanuel Oyinloye Leandro Miranda-Alves |
| author_facet | Sunday Amos Onikanni Tran Nhat-Phong Dao Adewale Oluwaseun Fadaka Halliru Zailani Oluwafemi Shittu Bakare Omolola Esther Amos Ashwil Klein Valens Munyembaraga Morenike Grace Ajayi Adebola Iyabode Akinjokun Babatunji Emmanuel Oyinloye Leandro Miranda-Alves |
| author_sort | Sunday Amos Onikanni |
| collection | DOAJ |
| description | Diabetes mellitus is a world-wide health concern with several millions affected in all ages. Computer-aided drug design (CADD) is a powerful tool that has revolutionized the process of discovering and developing new drugs. It provides innovative methods that can speed up drug discovery and lower costs thereby results to increase enthusiasm at developing instinctive antidiabetic agents as alternatives for managing diabetes. Nymphaea lotus, a plant with medicinal properties known for its anti-diabetic effects, contains bioactive components like N-acetyl glucosamine. An in silico study was conducted to investigate its potential in targeting proteins related to diabetes. Molecular docking studies, toxicity prediction, examination of drug depiction, and Molecular Dynamics Simulation (MDs) of the ligands with the identified receptor target were conducted using the Schrödinger platform. The receptor-ligand complex of Nymphaea lotus was compared with known inhibitors. Molecular dynamics simulation, principal component analysis, and free energy landscape analysis showed that the binding affinity of the Nymphaea lotus complex was higher than that of reference ligands. This suggests that Nymphaea lotus and its bioactive compounds have promising medicinal value for managing type 2 diabetes, warranting further research into their therapeutic potential. |
| format | Article |
| id | doaj-art-51eb3a85696d4a6c867f54cbfc53ee5a |
| institution | Kabale University |
| issn | 2211-7156 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj-art-51eb3a85696d4a6c867f54cbfc53ee5a2025-01-29T05:00:52ZengElsevierResults in Chemistry2211-71562025-01-0113102000Interference of a phytoconstituent from Nymphaea lotus-derived ligand N-acetyl glucosamine with signaling receptors in diabetes mellitus development: A targeted computational analysisSunday Amos Onikanni0Tran Nhat-Phong Dao1Adewale Oluwaseun Fadaka2Halliru Zailani3Oluwafemi Shittu Bakare4Omolola Esther Amos5Ashwil Klein6Valens Munyembaraga7Morenike Grace Ajayi8Adebola Iyabode Akinjokun9Babatunji Emmanuel Oyinloye10Leandro Miranda-Alves11Laboratory of Experimental Endocrinology – LEEx, Institute of Biomedical Sciences, Federal University of Rio de Janeiro, Rio de Janeiro 21941-902, Brazil; Department of Chemical Sciences, Biochemistry Unit, Afe-Babalola University, Ado-Ekiti, Ekiti State, Nigeria; Corresponding author at: Laboratory of Experimental Endocrinology – LEEx, Institute of Biomedical Sciences, Federal University of Rio de Janeiro, Rio de Janeiro 21941-902, Brazil; Postgraduate Program in Pharmacology and Medicinal Chemistry, Institute of Biomedical Sciences, Federal University of Rio de Janeiro, Rio de Janeiro 21941-902, BrazilFaculty of Traditional Medicine, Can Tho University of Medicine and Pharmacy, Can Tho City 900000, Viet Nam; Graduate Institute of Integrated Medicine, College of Chinese Medicine, China Medical University, Taichung 40402, Taiwan, ROCDepartment of Biotechnology, University of the Western Cape, Bellville, South AfricaGraduate Institute of Nutrition, China Medical University, Taichung City 40402, Taiwan, ROC; Department of Biochemistry, Ahmadu Bello University, Zaria, NigeriaDepartment of Biochemistry, Adekunle Ajasin University, Akungba Akoko, NigeriaDepartment of Microbiology, Adekunle Ajasin University, Akungba Akoko, NigeriaDepartment of Biotechnology, University of the Western Cape, Bellville, South AfricaInstitute of Translational Medicine and New Drug Development, College of Medicine, China Medical University, Taichung City 40402, Taiwan, ROC; University Teaching Hospital of Butare, Huye, RwandaDepartment of Chemical Sciences, Bamidele Olumilua University of Education, Science and Technology, Ekiti State, NigeriaDepartment of Chemical Sciences, Joseph Ayo Babalola University, Ikeji Arakeji, NigeriaDepartment of Chemical Sciences, Biochemistry Unit, Afe-Babalola University, Ado-Ekiti, Ekiti State, Nigeria; Institute of Drug Research and Development, SE Bogoro Centre, Afe Babalola University, PMB5454, Ado-Ekiti 36001, Nigeria; Biotechnology and Structural Biology (BSB) Group, Department of Biochemistry and Microbiology, University of Zululand, KwaDlangezwa 3886, South AfricaLaboratory of Experimental Endocrinology – LEEx, Institute of Biomedical Sciences, Federal University of Rio de Janeiro, Rio de Janeiro 21941-902, Brazil; Corresponding author.Diabetes mellitus is a world-wide health concern with several millions affected in all ages. Computer-aided drug design (CADD) is a powerful tool that has revolutionized the process of discovering and developing new drugs. It provides innovative methods that can speed up drug discovery and lower costs thereby results to increase enthusiasm at developing instinctive antidiabetic agents as alternatives for managing diabetes. Nymphaea lotus, a plant with medicinal properties known for its anti-diabetic effects, contains bioactive components like N-acetyl glucosamine. An in silico study was conducted to investigate its potential in targeting proteins related to diabetes. Molecular docking studies, toxicity prediction, examination of drug depiction, and Molecular Dynamics Simulation (MDs) of the ligands with the identified receptor target were conducted using the Schrödinger platform. The receptor-ligand complex of Nymphaea lotus was compared with known inhibitors. Molecular dynamics simulation, principal component analysis, and free energy landscape analysis showed that the binding affinity of the Nymphaea lotus complex was higher than that of reference ligands. This suggests that Nymphaea lotus and its bioactive compounds have promising medicinal value for managing type 2 diabetes, warranting further research into their therapeutic potential.http://www.sciencedirect.com/science/article/pii/S2211715624006969PhytoconstituentSchrödingerConformationalNymphaeaGlucosamine |
| spellingShingle | Sunday Amos Onikanni Tran Nhat-Phong Dao Adewale Oluwaseun Fadaka Halliru Zailani Oluwafemi Shittu Bakare Omolola Esther Amos Ashwil Klein Valens Munyembaraga Morenike Grace Ajayi Adebola Iyabode Akinjokun Babatunji Emmanuel Oyinloye Leandro Miranda-Alves Interference of a phytoconstituent from Nymphaea lotus-derived ligand N-acetyl glucosamine with signaling receptors in diabetes mellitus development: A targeted computational analysis Results in Chemistry Phytoconstituent Schrödinger Conformational Nymphaea Glucosamine |
| title | Interference of a phytoconstituent from Nymphaea lotus-derived ligand N-acetyl glucosamine with signaling receptors in diabetes mellitus development: A targeted computational analysis |
| title_full | Interference of a phytoconstituent from Nymphaea lotus-derived ligand N-acetyl glucosamine with signaling receptors in diabetes mellitus development: A targeted computational analysis |
| title_fullStr | Interference of a phytoconstituent from Nymphaea lotus-derived ligand N-acetyl glucosamine with signaling receptors in diabetes mellitus development: A targeted computational analysis |
| title_full_unstemmed | Interference of a phytoconstituent from Nymphaea lotus-derived ligand N-acetyl glucosamine with signaling receptors in diabetes mellitus development: A targeted computational analysis |
| title_short | Interference of a phytoconstituent from Nymphaea lotus-derived ligand N-acetyl glucosamine with signaling receptors in diabetes mellitus development: A targeted computational analysis |
| title_sort | interference of a phytoconstituent from nymphaea lotus derived ligand n acetyl glucosamine with signaling receptors in diabetes mellitus development a targeted computational analysis |
| topic | Phytoconstituent Schrödinger Conformational Nymphaea Glucosamine |
| url | http://www.sciencedirect.com/science/article/pii/S2211715624006969 |
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