Phytochemical analysis and molecular docking studies of two endemic varieties of Salvia sericeotomentosa

Authors: GÜLBAHAR ÖZGE ALİM TORAMAN, HALIL ŞENOL, SEÇİL YAZICI TÜTÜNİŞ, NUR TAN, GÜLAÇTI TOPÇU

Abstract: The use of medicinal plants for treating various diseases dates back thousands of years and has been a part of many cultures around the world. Various parts of plants, including roots, leaves, and flowers, and their extracts have been used to develop remedies to cure different ailments like fever, pain, inflammation, infections, among others. In this research, the aerial parts of both Salvia varieties were extracted with ethanol and water to obtain infusion and decoction, separately. S. sericeotomentosa var. hatayica Celep & Doğan (SH) and Salvia sericeotomentosa Rech. f. var. sericeotomentosa (ST) plants were chemically analyzed for polar compounds using LC-HRMS for the first time. All SH and ST extracts were found to be very rich in rosmarinic acid, salvianolic acid B, hispidulin-7-O-glucoside, and caffeic acid. The study also investigated the antiinflammatory and carbonic anhydrase inhibition properties of the most abundant secondary metabolites extracted from SH and ST. In silico studies were conducted for the first time to explore the effects of these metabolites on TNF- α, iNOS, and human carbonic anhydrase isoenzymes (hCAI and hCAII). Salvianolic acid B should be considered a strong antiinflammatory agent and a carbonic anhydrase I and II inhibitors due to low binding energy scores with the tested enzymes (TNF- α: -12.391 kcal/mol), (iNOS: -7.547 kcal/mol), (hCAI: -7.877 kcal/mol), and (hCAII: -4.312 kcal/mol).

Keywords: Salvia sericeotomentosa var. sericeotomentosa, S. sericeotomentosa var. hatayica, LC-HRMS, antiinflammatory, molecular modeling

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