Antioxidant and Antidiabetic Effects of Flemingia macrophylla Leaf Extract and Fractions: In vitro, Molecular Docking, Dynamic Simulation, Pharmacokinetics, and Biological Activity Studies
Kaniz Fatema,
Ayesha Akter Sharmin,
Jinat Fatema Sharna,
Md. Anamul Haque,
Mst. Mahfuza Rahman,
Shahin Sarker,
Mohsin Kazi,
Md Rezaur Rahman,
Murtala Namakka,
Monir Uzzaman,
Md Abdul Majed Patwary
Affiliations
Kaniz Fatema
Department of Pharmacy, Comilla University, Cumilla-3506, Bangladesh; Department of Drug Design, Computer in Chemistry and Medicine Laboratory, Dhaka, Bangladesh
Ayesha Akter Sharmin
Department of Pharmacy, Comilla University, Cumilla-3506, Bangladesh
Jinat Fatema Sharna
Department of Pharmacy, Comilla University, Cumilla-3506, Bangladesh; Department of Drug Design, Computer in Chemistry and Medicine Laboratory, Dhaka, Bangladesh
Md. Anamul Haque
Department of Pharmacy, Comilla University, Cumilla-3506, Bangladesh; Department of Drug Design, Computer in Chemistry and Medicine Laboratory, Dhaka, Bangladesh
Mst. Mahfuza Rahman
Department of Pharmacy, Comilla University, Cumilla-3506, Bangladesh
Shahin Sarker
Department of Pharmacy, Jessore Science and Technology University, Jessore, Bangladesh
Mohsin Kazi
Department of Pharmaceutics, College of Pharmacy, PO BOX 2457, King Saud University, Riyadh, 11451, Saudi Arabia
Md Rezaur Rahman
Department of Chemical Engineering, Universiti Malaysia Sarawak, Jln Datuk Mohammad Musa, 94300 Kota Samarahan, Sarawak
Murtala Namakka
Department of Chemical Engineering, Universiti Malaysia Sarawak, Jln Datuk Mohammad Musa, 94300 Kota Samarahan, Sarawak
Monir Uzzaman
Department of Drug Design, Computer in Chemistry and Medicine Laboratory, Dhaka, Bangladesh; Department of Applied Chemistry, Graduate School of Engineering, Mie University, Tsu 514-8507, Mie, Japan
Md Abdul Majed Patwary
Department of Chemistry, Comilla University, Cumilla-3506, Bangladesh
Flemingia macrophylla has traditionally been applied to relieve inflammation, diabetes, and circulatory complications. The leaf extract of F. macrophylla and its fractions were investigated for their in-vitro antioxidant and anti-diabetic properties. The phytochemical screening showed valuable phytochemicals, including glycosides, flavonoids, saponins, etc. GC‒MS analysis of the phytochemicals in the methanol extract detected 19 bioactive compounds. Among the diverse fractions, the ethyl acetate fraction (EFM) exhibited the highest phenol and flavonoid contents of 557 mg GAE/g and 326 mg QCE/g, respectively. The total antioxidant content of EFM was found to be 292.41±19.16 mg AAE/g, while its antidiabetic study showed the greatest level of α -glucosidase (IC50: 11.27±1.25 µg/mL) and α -amylase (IC50: 10.04±0.63 µg/mL) inhibitory effects. The docking results showed that C6 had the highest binding scores of -9.0, -7.4, and -7.6 kcal/mol against antioxidant (6NGJ), α-glucosidase (5NN5), and α-amylase (4GQR) proteins, respectively. The dynamics simulation disclosed that C6-receptor protein complexes remained stable at the binding pocket under human body conditions and retained their stiff morphology for 100 nanoseconds (ns). ADMET results demonstrated their noncarcinogenic and well-absorbed properties, where PASS prediction data confirmed their efficacy as an antioxidant, antiulcerative, thrombolytic, and antidiabetic. Therefore, F. macrophylla has potential health benefits.
