Novel antimicrobial agents' discovery among the steroid derivatives.

Graphical abstract Fourteen steroid compounds were in silico evaluated using computer program PASS as antimicrobial agents. The experimental studies evaluation revealed that all compounds have good antibacterial activity with MIC at range of 0.003–0.96 mg/mL and MBC 0.06–1.92 mg/mL. Docking studies were performed on several antimicrobial and antifungal targets. Highlights • Antimicrobial and antifungal activities of novel steroids. • Molecular docking studies on E. coli MurB enzyme. • Molecular docking studies on C. albicans lanosterol 14alpha-demethylase (CYP51). Abstract Fourteen steroid compounds were in silico evaluated using computer program PASS as antimicrobial agents. The experimental studies evaluation revealed that all compounds have good antibacterial activity with MIC at range of 0.003–0.96 mg/mL and MBC 0.06–1.92 mg/mL. Almost all compounds except of compound 4 (3β-acetoxy-1/- p -chlorophenyl-3/-methyl-5α-androstano[17,16- d ]pyrazoline) were more potent than Ampicillin, and they were equipotent or more potent than Streptomycine. All compounds exhibited good antifungal activity with MIC at 0.003–0.96 mg/mL and MFC at 0.006–1.92 mg/mL but with different sensitivity against fungi tested. According to docking studies 14-alpha demethylase inhibition may be responsible for antifungal activity. Prediction of toxicity by PROTOX and GUSAR revealed that compounds have low toxicity and can be considered as potential lead compounds for the further studies. [ABSTRACT FROM AUTHOR]