Steroidal hydrazones as antimicrobial agents: biological evaluation and molecular docking studies

Area of Science:

• Pharmacology and Medicinal Chemistry
• Computational Drug Discovery

Background:

• Pharmaceutical agents often exhibit multiple biological activities, making comprehensive experimental testing infeasible.
• Computer-aided prediction offers an efficient approach to identify promising bioassays for drug candidates.

Purpose of the Study:

• To predict and experimentally validate the antimicrobial activity of 31 steroid derivatives.
• To investigate the effect of these compounds on bacterial and fungal biofilm formation.

Main Methods:

• PASS Online software was utilized for computational prediction of biological activities.
• The microdilution method was employed for experimental validation of antimicrobial activity.
• Biofilm formation assays were conducted using *P. aeruginosa* and *C. albicans*.

Main Results:

• Computational predictions of antimicrobial activity for 31 steroid derivatives were confirmed experimentally.
• Compound 11 demonstrated a notable reduction in *P. aeruginosa* and *C. albicans* biofilm formation (42.26% at MIC).
• The biofilm inhibitory activity of Compound 11 was comparable to that of ketoconazole.

Conclusions:

• Computational methods like PASS Online are valuable for prioritizing compounds for antimicrobial screening.
• Steroid derivatives show potential as antimicrobial agents, particularly in inhibiting biofilm formation.
• Compound 11 warrants further investigation for its anti-biofilm properties.