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ISSN 2063-5346
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MOLECULAR DOCKING BASED ANTIDIABETIC SCREENING OF CURCUMA CAESIA ROXB

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Jyoti Rathi, Samriti Faujdar , Anju Dhiman , Rasana Yadav , Pradeep Kumar
» doi: 10.31838/ecb/2023.12.si5.0112

Abstract

High blood glucose levels are a long-term metabolic condition known as diabetes mellitus (DM). In most cases, the hyperglycemic syndrome causes vascular damage and chronic nerve loss.Type 2 diabetes is the most prevalent and has spread over the entire planet. Controlling levels of blood glucose has remained a contentious problem for sufferer despite the development of numerous treatment strategies to control type 2 DM. The majority of prescription medications can have a variety of adverse effects, including gastrointestinal issues. So there is a significant demand for the creation of noval, effective anti-diabetic medicine with fewer side issues.In this study, different computational tools were used, including molecular docking and ADME tests of components of Curcuma caesia against alpha-amylase, alpha-glucosidase, and dipeptidase receptor. According to molecular docking studies, the alpha-amylase receptor binding pocket of the targeted drug (PDB ID: 4GQR) for coniferol, bisdemethoxycurcumin, desmethoxycurcumin, and curcumin all shown good docking scores.The selected (PDB ID: 6C9X) for alpha-glucosidase receptor compound Xanthinin, Dibutyl phthalate, Desmethoxycurcumin, and Aconerol showed good docking scores within binding pockets. The molecules Ivalin, Dibutyl phthalate, Terpinen-4-ol, and Arglabin showed a superior docking scores within the binding pocket of the chosen (PDB ID: 1ITU) for dipeptidase receptor, and these substances can be employed as lead molecules for rational drug advancement. According to ADME research, the substances Aconerol, Arglabin, Bisdemethoxycurcumin, Coniferol, Curcumin, Desmethoxycurcumin, Dibutylphthalate, Ivalin, Terpinen-4-ol, and Xanthinin fall under the parameters of the five rule of Lipinski. The research revealed that the constituents (Aconerol, Arglabin, Bisdemethoxycurcumin, Coniferol, Curcumin, Desmethoxycurcumin, Dibutyl phthalate, Ivalin, Terpinen-4-ol, and Xanthinin) respond to Lipinski's rule, making them suitable lead molecules for more research.

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