Lead finding from whole plant of Marrubium vulgare L. with Hepatoprotective Potentials through in silico methods

ABSTRACT

Objective: In the present study an attempt has been made to study the antihepatotoxic activity of active compounds in this plant through in silico methods. Methods: We have taken 12 compounds form this plant. All the compounds were further subjected to molecular propertied prediction and drug likeness by Molinspiration and found in compliance with Lipinski’s rule of five. Biochemical parameters like SGOT and SGPT were determined by Reitman and Frankel, ALP by Kind and King, TP by reported methods of Wooton. Results: All the compounds were showed expected similar bioactivity especially in case of enzyme inhibition. Compound Vulgarin showed no violation with good drug likeness score and biological activity as compare to standard drug Silibinin. Vulgarin exhibited a significant antihepatotoxic activity by reducing the elevated levels of serum enzymes such as serum glutamate oxaloacetate transaminase (SGOT) serum glutamate pyruvate oxaloacetate transaminase (SGPT) and alkaline phosphatase (ALP) while the total protein (TP) levels were increased when compared with standard drug silymarin against CCl4-induced toxicity in Wistar rats. These biochemical observations were also supplemented by histopathological examinations of the liver sections. Conclusions: We found that Vulgarin one of the twelve compounds is showed better drug likeness and biological activity against Silibinin. So this particular compound can be taken as lead compound for further drug discovery for hepatotoxic activity.