Neomangiferin, a Naturally Occurring Mangiferin Congener, Inhibits Sodium-Glucose Co-transporter-2: An Approach
Type 2 diabetes is a major health concern contributing to most of diabetic cases worldwide. Mangiferin and its congeners are known for their diverse pharmacological properties. This study sought to investigate the inhibitory property of naturally occurring mangiferin congeners on sodium-glucose co-t...
| Main Authors: | , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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SAGE Publishing
2024-01-01
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| Series: | Bioinformatics and Biology Insights |
| Online Access: | https://doi.org/10.1177/11779322231223851 |
| _version_ | 1797351245456867328 |
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| author | Ayobami J Olusola Samson O Famuyiwa Kolade O Faloye Oluwaseun E Olatunji Uduak I Olayemi Abiodun A Adeyemi John O Balogun Seun B Ogundele Blessing O Babamuyiwa Rajesh B Patil |
| author_facet | Ayobami J Olusola Samson O Famuyiwa Kolade O Faloye Oluwaseun E Olatunji Uduak I Olayemi Abiodun A Adeyemi John O Balogun Seun B Ogundele Blessing O Babamuyiwa Rajesh B Patil |
| author_sort | Ayobami J Olusola |
| collection | DOAJ |
| description | Type 2 diabetes is a major health concern contributing to most of diabetic cases worldwide. Mangiferin and its congeners are known for their diverse pharmacological properties. This study sought to investigate the inhibitory property of naturally occurring mangiferin congeners on sodium-glucose co-transporter 2 protein (SGLT-2) using comprehensive computational methods. The naturally occurring mangiferin congeners were subjected to molecular docking, molecular dynamics (MDs) simulation (100 ns), molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) binding free energy, density functional theory calculations (B3LYP 6-31G basis set), and ADMET approaches to identify potential SGLT-2 inhibitor. The molecular docking studies revealed neomangiferin (−9.0 kcal/mol) as the hit molecule compared with dapagliflozin (−8.3 kcal/mol). Root-mean-square deviation (RMSD) and root-mean-square fluctuation (RMSF) plots from the MD simulations established that neomangiferin stabilizes SGLT-2 better than the dapagliflozin, a standard drug. The MM-PBSA binding free energy calculations showed that neomangiferin (−26.05 kcal/mol) elicited better binding affinity than dapagliflozin (−17.42 kcal/mol). The electronic studies showed that neomangiferin (3.48 eV) elicited high electrophilicity index compared with mangiferin (3.31 eV) and dapagliflozin (2.11 eV). Also, the ADMET properties showed that the hit molecule is safe when administered to diabetic subjects. The current in silico studies suggest that neomangiferin could emerge as a promising lead molecule as a SGLT-2 inhibitor. |
| first_indexed | 2024-03-08T12:57:35Z |
| format | Article |
| id | doaj.art-cfd379db96444870b9f852419cafabef |
| institution | Directory Open Access Journal |
| issn | 1177-9322 |
| language | English |
| last_indexed | 2024-03-08T12:57:35Z |
| publishDate | 2024-01-01 |
| publisher | SAGE Publishing |
| record_format | Article |
| series | Bioinformatics and Biology Insights |
| spelling | doaj.art-cfd379db96444870b9f852419cafabef2024-01-19T16:03:43ZengSAGE PublishingBioinformatics and Biology Insights1177-93222024-01-011810.1177/11779322231223851Neomangiferin, a Naturally Occurring Mangiferin Congener, Inhibits Sodium-Glucose Co-transporter-2: An ApproachAyobami J Olusola0Samson O Famuyiwa1Kolade O Faloye2Oluwaseun E Olatunji3Uduak I Olayemi4Abiodun A Adeyemi5John O Balogun6Seun B Ogundele7Blessing O Babamuyiwa8Rajesh B Patil9Department of Pharmacology, Faculty of Pharmacy, Federal University of Oye Ekiti, Oye-Ekiti, NigeriaDepartment of Chemistry, Faculty of Science, Obafemi Awolowo University, Ile-Ife, NigeriaDepartment of Chemistry, Faculty of Science, Obafemi Awolowo University, Ile-Ife, NigeriaDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Obafemi Awolowo University, Ile-Ife, NigeriaDepartment of Pharmacognosy, Faculty of Pharmacy, Obafemi Awolowo University, Ile-Ife, NigeriaDepartment of Chemistry, Faculty of Science, Obafemi Awolowo University, Ile-Ife, NigeriaDepartment of Chemistry, School of Science, Kogi State College of Education (Technical) Kabba, Kabba, NigeriaDepartment of Pharmacognosy and Natural Products, College of Pharmacy, Afe Babalola University, Ado-Ekiti, NigeriaDepartment of Pharmacognosy, Faculty of Pharmacy, Obafemi Awolowo University, Ile-Ife, NigeriaDepartment of Pharmaceutical Chemistry, Sinhgad Technical Education Society’s, Sinhgad College of Pharmacy, Vadgaon (Bk), Pune, IndiaType 2 diabetes is a major health concern contributing to most of diabetic cases worldwide. Mangiferin and its congeners are known for their diverse pharmacological properties. This study sought to investigate the inhibitory property of naturally occurring mangiferin congeners on sodium-glucose co-transporter 2 protein (SGLT-2) using comprehensive computational methods. The naturally occurring mangiferin congeners were subjected to molecular docking, molecular dynamics (MDs) simulation (100 ns), molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) binding free energy, density functional theory calculations (B3LYP 6-31G basis set), and ADMET approaches to identify potential SGLT-2 inhibitor. The molecular docking studies revealed neomangiferin (−9.0 kcal/mol) as the hit molecule compared with dapagliflozin (−8.3 kcal/mol). Root-mean-square deviation (RMSD) and root-mean-square fluctuation (RMSF) plots from the MD simulations established that neomangiferin stabilizes SGLT-2 better than the dapagliflozin, a standard drug. The MM-PBSA binding free energy calculations showed that neomangiferin (−26.05 kcal/mol) elicited better binding affinity than dapagliflozin (−17.42 kcal/mol). The electronic studies showed that neomangiferin (3.48 eV) elicited high electrophilicity index compared with mangiferin (3.31 eV) and dapagliflozin (2.11 eV). Also, the ADMET properties showed that the hit molecule is safe when administered to diabetic subjects. The current in silico studies suggest that neomangiferin could emerge as a promising lead molecule as a SGLT-2 inhibitor.https://doi.org/10.1177/11779322231223851 |
| spellingShingle | Ayobami J Olusola Samson O Famuyiwa Kolade O Faloye Oluwaseun E Olatunji Uduak I Olayemi Abiodun A Adeyemi John O Balogun Seun B Ogundele Blessing O Babamuyiwa Rajesh B Patil Neomangiferin, a Naturally Occurring Mangiferin Congener, Inhibits Sodium-Glucose Co-transporter-2: An Approach Bioinformatics and Biology Insights |
| title | Neomangiferin, a Naturally Occurring Mangiferin Congener, Inhibits Sodium-Glucose Co-transporter-2: An Approach |
| title_full | Neomangiferin, a Naturally Occurring Mangiferin Congener, Inhibits Sodium-Glucose Co-transporter-2: An Approach |
| title_fullStr | Neomangiferin, a Naturally Occurring Mangiferin Congener, Inhibits Sodium-Glucose Co-transporter-2: An Approach |
| title_full_unstemmed | Neomangiferin, a Naturally Occurring Mangiferin Congener, Inhibits Sodium-Glucose Co-transporter-2: An Approach |
| title_short | Neomangiferin, a Naturally Occurring Mangiferin Congener, Inhibits Sodium-Glucose Co-transporter-2: An Approach |
| title_sort | neomangiferin a naturally occurring mangiferin congener inhibits sodium glucose co transporter 2 an approach |
| url | https://doi.org/10.1177/11779322231223851 |
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