Pakistan journal of pharmaceutical sciences · 2026
Identification of putative inhibitors of human pancreatic α-amylase from phytochemicals using molecular docking and computational analysis.
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Jalal Mujahid, Hasnat Muhammad, Khalid Ayisha, Ali Chohan Talha, Ahmad Ashfaq, Riaz Ayesha, Alyas Sobia, Shoaib Ali Gill Muhammad, Khurshid Umair, Khursheed Anjum, Chohan Tahir Ali, Anwar Sirajudheen, Saleem Hammad
Аннотация
BACKGROUND: Diabetes mellitus is a global chronic metabolic disorder characterized by elevated blood glucose levels, primarily due to impaired insulin activity or secretion. α-amylase, a key enzyme in carbohydrate digestion, is a validated molecular target for controlling postprandial hyperglycemia in type 2 diabetes.
OBJECTIVES: This study aimed to identify potential α-amylase inhibitors from phytochemicals derived from Bauhinia forficata, Citrus spp. and Echinops ritro using an in-silico approach.
METHODS: A total of 55 phytochemicals were virtually screened against human pancreatic α-amylase (PDB ID: 3BAJ) using molecular docking via Schrödinger Maestro (version 12.5). The top-ranked ligands were further assessed for pharmacokinetic and toxicity profiles using SwissADME, ProTox-II and StopTox platforms. Electronic reactivity was evaluated using Density Functional Theory (DFT) with Gaussian 09.
RESULTS: Among the screened compounds, kaempferitrin (-10.3 kcal/mol), Rutin (-10.1 kcal/mol), Naringin (-9.7 kcal/mol) and Hyperoside (-9.6 kcal/mol) demonstrated strong binding affinities, favorable pharmacokinetic properties and compliance with drug-likeness criteria. DFT analysis supported their chemical reactivity and stability, indicating potential for biological activity.
CONCLUSION: The results suggest that these phytochemicals could serve as promising lead molecules for the development of plant-based antidiabetic drugs targeting α-amylase. However, further experimental validation and mechanistic studies are recommended to confirm these findings.
OBJECTIVES: This study aimed to identify potential α-amylase inhibitors from phytochemicals derived from Bauhinia forficata, Citrus spp. and Echinops ritro using an in-silico approach.
METHODS: A total of 55 phytochemicals were virtually screened against human pancreatic α-amylase (PDB ID: 3BAJ) using molecular docking via Schrödinger Maestro (version 12.5). The top-ranked ligands were further assessed for pharmacokinetic and toxicity profiles using SwissADME, ProTox-II and StopTox platforms. Electronic reactivity was evaluated using Density Functional Theory (DFT) with Gaussian 09.
RESULTS: Among the screened compounds, kaempferitrin (-10.3 kcal/mol), Rutin (-10.1 kcal/mol), Naringin (-9.7 kcal/mol) and Hyperoside (-9.6 kcal/mol) demonstrated strong binding affinities, favorable pharmacokinetic properties and compliance with drug-likeness criteria. DFT analysis supported their chemical reactivity and stability, indicating potential for biological activity.
CONCLUSION: The results suggest that these phytochemicals could serve as promising lead molecules for the development of plant-based antidiabetic drugs targeting α-amylase. However, further experimental validation and mechanistic studies are recommended to confirm these findings.