HomeDiseaseIn-Vitro Antioxidant Assays and Computational Investigation of Phytoconstituents from Theobroma cacao Beans as Inhibitors of Neuro-Modulatory Enzymes

In-Vitro Antioxidant Assays and Computational Investigation of Phytoconstituents from Theobroma cacao Beans as Inhibitors of Neuro-Modulatory Enzymes

August 20, 2022

FASEB J. 2022 May;36 Suppl 1. doi: 10.1096/fasebj.2022.36.S1.L7613.

ABSTRACT

Neurodegenerative disease (ND) is a heterogeneous group of disorders characterized by progressive deterioration of neuronal cells in the nervous system. Also, there are an increasing number of neurodegenerative disease cases as the number of elderly people increases. Biochemical and molecular investigations have shown that ND pathogenesis is strongly associated with pathologically misfolded proteins. Therefore, blocking altered proteins/therapeutic targets by small molecules may help in the management of neurological disorders such as Alzheimer’s disease and Parkinson’s disease. As such, this study was carried out to evaluate the pharmacological potential of aqueous extract from the medicinal plant, Theobroma cacao, from which bioactive compounds were identified with the potential to inhibit Arginase II and Monoamine Oxidase B (MAO-B). Chemical profiling and characterization of T. cacao using High-Performance-Liquid-Chromatography reveal the presence of catechin, p-coumaric acid, epicatechin, gallic acid, caffeic acid, kaempferol, and ellagic acid as the common compounds in the Amazon and Amelonado type of T. cacao. The total phenolic content in Amelonado and Amazon were 1.420 mg and 0.270 mg GAE/g extract, respectively. Flavonoid content was 0.460 mg in Amelonado and 0.720 mg in Amazon. Antioxidant activity of the plant via DPPH radical scavenging effect shows T. cacao has 49.330% in Amelonado and 42.490% in Amazon. The high degree of radical scavenging effect of T. cacao was relatively the same in Amelonado and Amazon, which may be attributed to their high phenolic contents. To further establish the molecular mechanism of T. cacao antioxidant property and inhibitory mechanism against Argainse II and MAO-B. Computational techniques incorporating molecular docking, pharmacokinetics models, and molecular dynamics simulation were employed. The molecular docking results showed anti-neurodegenerative potential with Epicatechin showing the highest inhibition against MAO-B with a docking score of -11.156 kcal/mol and kaempferol inhibiting Arginase II with a docking score of -7.002 kcal/mol. The lead complexes (epicatechin-MAOB and Kaempferol-Arginase II) were subject to MD simulation for a period of 100 ns for stability analysis. The stability shows the compounds established molecular interactions and were found to be stable. The pharmacokinetics model reveals the compound are promising therapeutic agents. Overall, bioactive compounds from T. cacao may be ideal phyto-drugs in the management of neurological disorders.

PMID:35554460 | DOI:10.1096/fasebj.2022.36.S1.L7613

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About The Author

Patrick Blanchard MD

Meet Dr. Blanchard Dr. Blanchard’s medical practice is an embodiment of Integrative health which brings conventional and complementary approaches together in a coordinated way. Conveniently located in sunny Florida and over the internet with ValiseMD’s secure HIPPA compliant telXmed servers. Since 1994, patients with a wide range of challenging medical problems have achieved optimum health using the best of natural medicine, judiciously combined with high-tech innovations. Breakthroughs are often achieved even after patients have consulted mainstream specialists and holistic practitioners. Dr. Blanchard is founder and CEO of ValiseMD, Inc. He is board certified in Family Medicine since 1994 and awarded Fellow of the American Academy of Family Physicians in 2001. He received the ‘Teacher of the Year’ award from the University of Kansas School of Medicine at completion of his residency in Family Medicine. He completed a fellowship at Wake Forest University in the field of vascular neurosonology. He holds a medical patent in the field of Gastroenterology. He holds an unrestricted license to practice medicine and surgery in Florida. He started his medical career as a Emergency Medical Technician, then as a Paramedic and later a Medical Doctor.