A Review on Structure-Activity Relationship Studies of New Anti-microbial Compounds

Abstract

The increasing prevalence of antimicrobial resistance (AMR) has prompted urgent efforts to discover and develop new antimicrobial compounds. Structure-Activity Relationship (SAR) studies are crucial in the design of these compounds, helping to elucidate the link between molecular structure and biological activity. This review provides an in-depth analysis of SAR studies in the context of antibiotics, antifungals, antivirals, and antiparasitics. It highlights the role of SAR in optimizing the potency, selectivity, and pharmacokinetic properties of antimicrobial agents. Key molecular features influencing activity, including functional groups, lipophilicity, hydrogen bonding, and steric factors, are examined for their impact on antimicrobial efficacy. The review also explores various SAR methodologies, including experimental approaches such as chemical modifications and analog synthesis, alongside computational techniques like Quantitative SAR (QSAR) modeling and molecular docking. Furthermore, case studies on β-lactam antibiotics, azole antifungals, and natural product derivatives demonstrate the practical applications of SAR in identifying promising antimicrobial candidates. Advances in SAR, particularly through the use of AI, machine learning, and high-throughput screening, are also discussed. Despite significant progress, challenges remain, such as the complexity of biological systems, multi-target interactions, and the predictive accuracy of computational tools. The review concludes by emphasizing the need for multidisciplinary approaches to overcome these challenges and accelerate the development of new, more effective antimicrobial therapies.