Computational analysis of potential drug-like compounds from Solanum torvum - A promising phytotherapeutics approach for the treatment of diabetes Abbas Alam Choudhury, Devi Rajeswari V. Journal of Biomolecular Structure and Dynamics, 2025 Diabetes mellitus (DM) is a global pandemic that is characterized by high blood glucose levels. Conventional treatments have limitations, leading to the search for natural alternatives. This study focused on Solanum torvum (STV), a medicinal plant, to identify potential anti-diabetic compounds using molecular docking and molecular dynamics simulations. We focused on identifying natural inhibitors of two key enzymes involved in glucose metabolism: α-amylase (1HNY) and α-glucosidase (4J5T). In our preliminary docking study, rutin showed the highest binding affinity (-11.58 kcal/mol) to α-amylase, followed by chlorogenin (-7.58 kcal/mol) and myricetin (-5.82 kcal/mol). For α-glucosidase, rutin had the highest binding affinity (-11.78 kcal/mol), followed by chlorogenin (-7.11 kcal/mol) and fisetin (-6.44 kcal/mol). Hence, chlorogenin and rutin were selected for further analysis and compared with acarbose, an FDA-approved antidiabetic drug. Comparative docking revealed that chlorogenin had the highest binding affinity of (-9.9 kcal/mol) > rutin (-8.7 kcal/mol) and > acarbose (-7.7 kcal/mol) for α-amylase. While docking with α-glucosidase, chlorogenin again had the highest binding affinity of (-9.8 kcal/mol) > compared to rutin (-9.5 kcal/mol) and acarbose (-7.9 kcal/mol). Molecular dynamics (MD) simulations were conducted to assess their stability. We simulated 100 nanoseconds (ns) trajectories to analyze their stability on various parameters, including RMSD, RMSF, RG, SASA, H-bond analysis, PCA, FEL, and MM-PBSA on the six docked proteins. In conclusion, our study suggests that chlorogenin and rutin derived from STV may be effective natural therapeutic agents for diabetes management because of their strong binding affinities for the α-amylase and α-glucosidase enzymes.Communicated by Ramaswamy H. Sarma.
Anti-diabetic drug discovery using the bioactive compounds of Momordica charantia by molecular docking and molecular dynamics analysis Abbas Alam Choudhury, Mohanapriya Arumugam, Nirmaladevi Ponnusamy, Dhanasekaran Sivaraman, Woldie Sertsemariam, Muthu Thiruvengadam, Saravanan Pandiaraj, Mostafizur Rahaman, V. Devi Rajeswari Journal of Biomolecular Structure and Dynamics, 2025 Diabetes mellitus (DM) is a multifactorial life-threatening endocrine disease characterized by abnormalities in glucose metabolism. It is a chronic metabolic disease that involves multiple enzymes such as α-amylase and α-glucosidases. Inhibition of these enzymes has been identified as a promising method for managing diabetes, and researchers are currently focusing on discovering novel α-amylase and α-glucosidase inhibitors for diabetes therapy. Hence, we have selected 12 bioactive compounds from the Momordica charantia (MC) plant and performed a virtual screening and molecular dynamics investigation to identify natural inhibitors of α-amylase and α-glucosidases. Our in silico result revealed that phytocompound Rutin showed the highest binding affinity against α-amylase (1HNY) enzymes at (-11.68 kcal/mol), followed by Karaviloside II (-9.39), Momordicoside F (-9.19), Campesterol (-9.11. While docking against α-glucosidases (4J5T), Rutin again showed the greatest binding affinity (-11.93 kcal/mol), followed by Momordicine (-9.89), and Campesterol (-8.99). Molecular dynamics (MD) simulation research is currently the gold standard for drug design and discovery. Consequently, we conducted simulations of 100 nanoseconds (ns) to assess the stability of protein-ligand complexes based on parameters like RMSD, RMSF, RG, PCA, and FEL. The significance of our findings indicates that rutin from MC might serve as an effective natural therapeutic agent for diabetes management due to its strongest binding affinities with α-amylase and α-glucosidase enzymes. Further research in animals and humans is essential to validate the efficacy of these drug molecules.Communicated by Ramaswamy H. Sarma.
Phytoprospection, Ethnomedicine, Phytochemistry, and Pharmacological Potentials of Solanum torvum Swartz: A Comprehensive Phytotherapeutic Review AA Choudhury, NA Choudhury, A Bhattarai, S Dhanasekaran, ... Pharmacological Research - Natural Products 7 (June 2025), 100237 , 2025 2025 Citations: 2
In Silico Drug Discovery of Solanum torvum as a Phytotherapeutic Aromatase Inhibitor for PCOS-Induced Infertility: A Comparative Study with FDA-Approved Drugs AA Choudhury, A Bhattarai, S Sahoo, SD Roy, NA Laskar, A Firoz In Silico Research in Biomedicine, 100003 , 2025 2025 Citations: 6
Targeting Nudix Hydrolase 5 with Bioactive Flavonoids: Molecular Dynamics and Docking Studies for Breast Cancer Therapy S Dhanasekaran, PP Selvadoss, SS Manoharan, S Jeyabalan, ... Cell Biochemistry and Biophysics, 1-19 , 2024 2024 Citations: 2
Harnessing Phytochemicals to Regulate Catalytic Residues of Alpha-Amylase and Alpha-Glucosidase in Type 2 Diabetes S Dhanasekaran, S Jeyabalan, AA Choudhury, VD Rajeswari, ... Cell Biochemistry and Biophysics, 1-19 , 2024 2024 Citations: 1
Regulation of NS5B Polymerase Activity of Hepatitis C Virus by Target Specific Phytotherapeutics: An In-Silico Molecular Dynamics Approach S Dhanasekaran, PP Selvadoss, SS Manoharan, S Jeyabalan, ... Cell Biochemistry and Biophysics, 1-20 , 2024 2024 Citations: 7
Hormonal regulation in diabetes: Special emphasis on sex hormones and metabolic traits H Ravi, S Das, VD Rajeswari, G Venkatraman, AA Choudhury, ... Academic Press , 2024 2024 Citations: 2
Anti-diabetic drug discovery using the bioactive compounds of Momordica charantia by molecular docking and molecular dynamics analysis AA Choudhury, M Arumugam, N Ponnusamy, D Sivaraman, ... Journal of Biomolecular Structure and Dynamics, 1-15 , 2024 2024 Citations: 14
Computational analysis of potential drug-like compounds from Solanum torvum - A promising phytotherapeutics approach for the treatment of diabetes AA Choudhury, DR V Journal of Biomolecular Structure and Dynamics, 1-19 , 2023 2023 Citations: 5
Regulation of glucose transporter-4 intervention with S. saman leaves extract in streptozotocin-induced diabetic rats S Vinodhini, M Sengani, AA Choudhury, K Ramasubbu, S Chakraborty, ... Journal of Diabetes and its Complications, 108340 , 2022 2022 Citations: 3
Polycystic ovary syndrome (PCOS) increases the risk of subsequent gestational diabetes mellitus (GDM): A novel therapeutic perspective AA Choudhury, VD Rajeswari Life Sciences, 121069 , 2022 2022 Citations: 104
Evaluation of the anti-diabetic effect of biogenic silver nanoparticles and intervention in PPARγ gene regulation M Sengani, V Bavithra, M Banerjee, AA Choudhury, S Chakraborty, ... Environmental Research, 114408 , 2022 2022 Citations: 15
Gestational diabetes mellitus - A metabolic and reproductive disorder AA Choudhury, VD Rajeswari Biomedicine & Pharmacotherapy 143, 112183 , 2021 2021 Citations: 599
Quorum sensing intervened bacterial signaling: Pursuit of its cognizance and repression K Vadakkan, AA Choudhury, R Gunasekaran, J Hemapriya, S Vijayanand Journal of Genetic Engineering and Biotechnology 16 (2), 239-252 , 2018 2018 Citations: 105
Optimization of quorum quenching mediated bacterial attenuation of Solanum torvum root extract by response surface modelling through box-Behnken approach K Vadakkan, S Vijayanand, AA Choudhury, R Gunasekaran, J Hemapriya Journal of Genetic Engineering and Biotechnology 16 (2), 381-386 , 2018 2018 Citations: 18
Response Surface Modelling through Box-Behnken approach to optimize bacterial quorum sensing inhibitory action of Tribulus terrestris root extract K Vadakkan, R Gunasekaran, AA Choudhury, A Ravi, S Arumugham, ... Rhizosphere 6, 134-140 , 2018 2018 Citations: 11
MOST CITED SCHOLAR PUBLICATIONS
Gestational diabetes mellitus - A metabolic and reproductive disorder AA Choudhury, VD Rajeswari Biomedicine & Pharmacotherapy 143, 112183 , 2021 2021 Citations: 599
Quorum sensing intervened bacterial signaling: Pursuit of its cognizance and repression K Vadakkan, AA Choudhury, R Gunasekaran, J Hemapriya, S Vijayanand Journal of Genetic Engineering and Biotechnology 16 (2), 239-252 , 2018 2018 Citations: 105
Polycystic ovary syndrome (PCOS) increases the risk of subsequent gestational diabetes mellitus (GDM): A novel therapeutic perspective AA Choudhury, VD Rajeswari Life Sciences, 121069 , 2022 2022 Citations: 104
Optimization of quorum quenching mediated bacterial attenuation of Solanum torvum root extract by response surface modelling through box-Behnken approach K Vadakkan, S Vijayanand, AA Choudhury, R Gunasekaran, J Hemapriya Journal of Genetic Engineering and Biotechnology 16 (2), 381-386 , 2018 2018 Citations: 18
Evaluation of the anti-diabetic effect of biogenic silver nanoparticles and intervention in PPARγ gene regulation M Sengani, V Bavithra, M Banerjee, AA Choudhury, S Chakraborty, ... Environmental Research, 114408 , 2022 2022 Citations: 15
Anti-diabetic drug discovery using the bioactive compounds of Momordica charantia by molecular docking and molecular dynamics analysis AA Choudhury, M Arumugam, N Ponnusamy, D Sivaraman, ... Journal of Biomolecular Structure and Dynamics, 1-15 , 2024 2024 Citations: 14
Response Surface Modelling through Box-Behnken approach to optimize bacterial quorum sensing inhibitory action of Tribulus terrestris root extract K Vadakkan, R Gunasekaran, AA Choudhury, A Ravi, S Arumugham, ... Rhizosphere 6, 134-140 , 2018 2018 Citations: 11
Regulation of NS5B Polymerase Activity of Hepatitis C Virus by Target Specific Phytotherapeutics: An In-Silico Molecular Dynamics Approach S Dhanasekaran, PP Selvadoss, SS Manoharan, S Jeyabalan, ... Cell Biochemistry and Biophysics, 1-20 , 2024 2024 Citations: 7
In Silico Drug Discovery of Solanum torvum as a Phytotherapeutic Aromatase Inhibitor for PCOS-Induced Infertility: A Comparative Study with FDA-Approved Drugs AA Choudhury, A Bhattarai, S Sahoo, SD Roy, NA Laskar, A Firoz In Silico Research in Biomedicine, 100003 , 2025 2025 Citations: 6
Computational analysis of potential drug-like compounds from Solanum torvum - A promising phytotherapeutics approach for the treatment of diabetes AA Choudhury, DR V Journal of Biomolecular Structure and Dynamics, 1-19 , 2023 2023 Citations: 5
Regulation of glucose transporter-4 intervention with S. saman leaves extract in streptozotocin-induced diabetic rats S Vinodhini, M Sengani, AA Choudhury, K Ramasubbu, S Chakraborty, ... Journal of Diabetes and its Complications, 108340 , 2022 2022 Citations: 3
Phytoprospection, Ethnomedicine, Phytochemistry, and Pharmacological Potentials of Solanum torvum Swartz: A Comprehensive Phytotherapeutic Review AA Choudhury, NA Choudhury, A Bhattarai, S Dhanasekaran, ... Pharmacological Research - Natural Products 7 (June 2025), 100237 , 2025 2025 Citations: 2
Targeting Nudix Hydrolase 5 with Bioactive Flavonoids: Molecular Dynamics and Docking Studies for Breast Cancer Therapy S Dhanasekaran, PP Selvadoss, SS Manoharan, S Jeyabalan, ... Cell Biochemistry and Biophysics, 1-19 , 2024 2024 Citations: 2
Hormonal regulation in diabetes: Special emphasis on sex hormones and metabolic traits H Ravi, S Das, VD Rajeswari, G Venkatraman, AA Choudhury, ... Academic Press , 2024 2024 Citations: 2
Harnessing Phytochemicals to Regulate Catalytic Residues of Alpha-Amylase and Alpha-Glucosidase in Type 2 Diabetes S Dhanasekaran, S Jeyabalan, AA Choudhury, VD Rajeswari, ... Cell Biochemistry and Biophysics, 1-19 , 2024 2024 Citations: 1
