Estudo químico, biológico e In Silico de Plectranthus grandis (Cramer) Willense

Abstract

The use of plants for medicinal purposes is one of the oldest forms of human practices to treat various diseases. The selected species whose study is reported in this work was Plectranthus grandis (Cramer) Willense which is popularly known bush in Brazil as the "boldo-grande". This work includes the description of the procedures used in the isolation and structural determination of isolated Plectranthus grandis compounds and the study of seasonal and circadian variation of barbatusin composed pharmacologically active present in P. grandis, through the implementation and validation of an analytical method able to detect and quantify this metabolite. The method developed by HPLC was performed using a Phenomenex C18 column (250 mm x 4.60 mm - 5 µm), a binary gradient of water and acetonitrile (8: 2, v / v) at a flow rate of 0.8 mL / min it proved to be simple, accurate, precise and selective and can be routinely applied for the quantification of barbatusin in P. grandis samples at any time of year and is found in higher concentration in the 0 hr time and the month March. Additionally, a study was performed in silico to determine the antimalarial potential, antitumor and anti-inflammatory by molecular docking assays, molecular and physico-chemical descriptors in a database implemented with all compounds isolated to date Plectranthus the genus where the diterpene plecostonol stands out as the most promising drug candidate among the 270 identified compounds. Chemical and biological assays (antioxidant activity determination of polyphenols and flavonoids, inhibition of angiotensin-converting enzyme I and assay for inhibition of the enzyme acetylcholinesterase) were also performed with the ethanol extract of the species under study and the barbatusin where both showed low activity or any activity which does not rule out the possibility of other studies.