Phytochemical Investigation and Biological Evaluation of Roots of Verbascum sinaiticum and Computational Studies of its Constituents

Abstract

Verbascum Sinaiticum Benth Is A Species Of Perennial Herb In The Family Scrophulariaceae. It Is One Of The Significant Traditional Medicinal Plants In Ethiopia And Is Used In The Treatment Of Tumor, Impotency, Stomach Ache, Joint Pain, Viral Infection, Cancer, Sunstroke Fever, Abdominal Colic, Diarrhea And Hemorrhage. The Present Study Was Aimed At Organic Solvent Extraction Of The Roots Of V. Sinaiticum, Isolation And Structural Elucidation Of Its Secondary Metabolites, In-Vitro And In Silico Investigation Of Their Biological Activities Including Prediction Of Their Pharmacokinetics And Pharmacodynamics Properties. The Roots Of V. Sinaiticum Were Successively Extracted With Organic Solvents Of Increasing Polarity, Namely N-Hexane, Ethyl Acetate, And Methanol. The Extracts Were Subjected To Extensive Chromatographic Analysis And A Number Of Compounds Were Isolated. The Structures Of The Isolated Compounds Were Elucidated By Using 1h Nmr, 13c Nmr, And Dept-135 Spectra. Proposed Structures 31-34 Are Hitherto Not Reported And Are Thus New Compounds For This Plant Species. The Crude Extracts And The Isolated Compounds Were EvaluatedIn-Vitro For Antibacterial Activity By Using Broth Microdilution Method, Against Six Bacterial StrainsAnd Four Fungi Strains. Furthermore, Antioxidant Power Of The Crude Extracts And The Isolated Compounds Were Evaluated By Using The Radical Scavenging Activity Of Dpph. The Mic Of 0.5 Mg/Ml Was Recorded For The Methanol Extract Against S. Epidermidis And P. Aeruginosa. SimilarlyMic Of 0.5mg/Ml Was Recorded For Compound 31 And 32 Against P. Aeruginosa. Similarly 1 And2 Mg/Ml Of Mic Was Recorded For Compound 34 And 32 Against S. Epidermidis Respectively. Therefore Compound 31, 32 And 34 Showed Promising Activity Against P. Aeruginosa And S. Epidermidis. Mic Of 2mg/Ml Was Noted Both For Methanol And Ethyl Acetate Crude Extract Against C. Albicans And T. Mentagrophytes Respectively. The Results Of Dpph Activity Showed The N-Hexane And Ethyl Acetate Roots Extracts Of V.Sinaiticum Inhibited The Dpph Radical By 69.23% And 64.1% Respectively, Whereas Compound 32 Displayed 72.25 % Of Inhibition. The Drug Likeness Analysis Exhibited That Compound 32 Obeyed Lipinski?�?S Rule Of Five With Zero Violation. Compound 32 And33 Displayed A Binding Affinity Of -7.8 & -8.3 Kcal/Mol Against Receptor Lasr Of P. Aeruginosa. Whereas, Compound 31, 33, 34 And 32 Showed A Binding Affinity Of -9.2 And -9.8 Kcal/Mol AgainstFtsz Receptor Of S. Epidermidis Respectively. Hence, The Activities Herein Indicated As The Plant Has Great Potential As A Remedy For Diseases Caused By Bacteria, Fungi And Radicals