Heli Siti Halimatul Munawaroh, Farah Hazmatulhaq, Gun Gun Gumilar, Riska Nur Pratiwi, Isman Kurniawan, Andriati Ningrum, Nur Akmalia Hidayati, Apurav Krishna Koyande, P. Senthil Kumar, Pau-Loke Show
Cyanobacteria such as Spirulina platensis secretes numerous biomolecules while consuming CO2 for photosynthesis which can reduce the environmental pollution as it can also be grown in wastewater. These biomolecules can be further processed in numerous pathways such as feed, fuel, pharmaceuticals, and nutraceuticals. This study aims to screen the potential molecular mechanisms of pigments from cyanobacteria as antidiabetic type-2 candidates through molecular docking. The activities of the test compounds were compared to commercial diabetic drugs, such as acarbose, linagliptin and polydatin. The results indicated that the binding affinity of pheophytin, β-carotene, and phycocyanobilin to α-amylase were 0.4, 2, and 2.6 kcal/mol higher than that of acarbose with α-amylase. Binding affinity between pheophytin, β-carotene, and phycocyanobilin with α-glucosidase were found to be comparable, which resulted 1.2, and 1.6 kcal/mol higher than that of acarbose with α-glucosidase. Meanwhile, binding activity of β-carotene and phycocyanobilin with DPP-IV were 0.5 and 0.3 kcal/mol higher than that of linagliptin with DPP-IV, whereas pheophytin, β-carotene, and phycocyanobilin with Glucose-6-phosphate dehydrogenase (G6PD) were 0.2, 1, and 1.4 kcal/mol higher from that of polydatin with G6PD. Moreover, pheophytin, β-carotene and phycocyanobilin were likely to inhibit α-amylase, α-glucosidase, and DPP-IV competitively, while uncompetitively for G6PD. Thus, the integration of molecular docking and experimental approach, such as in vitro and in vivo studies may greatly improve the discovery of true bioactive compounds in cyanobacteria for type 2 diabetes mellitus drugs and treatments. © 2022 Elsevier Ltd
Study Program of Chemistry, Department of Chemistry Education, Universitas Pendidikan Indonesia, Jalan Dr. Setiabudi 229, Bandung, 40154, Indonesia; School of Computing, Telkom University, Jalan Terusan Buah Batu, Bandung, 40257, Indonesia; Research Center of Human Centric Engineering, Telkom University, Jalan Terusan Buah Batu, Bandung, 40257, Indonesia; Department of Food Science and Agricultural Product Technology, Faculty of Agricultural Technology, Gadjah Mada University, Yogyakarta, 5528, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jalan Ganesha 10, Bandung, 40132, Indonesia; Department of Chemical and Environmental Engineering, University of Nottingham Malaysia, Jalan Broga, 43500, Selangor, Malaysia; Department of Chemical Engineering, Sri Sivasubramaniya Nadar College of Engineering, Chennai, India
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