Computational and Experimental Insights into Pharmacological Potential: Synthesis, In Vitro Evaluation, and Molecular Docking Analysis of Bioactive Urea and Thiourea Derivatives

Dickson D Babu; A Saranga Pani; Shrinivas D Joshi; Praveen Naik; Gururaj Kudur Jayaprakash; Mohammed Al-Ghorbani; Bisna Rodrigues; Bharath Kumar Momidi

doi:10.1016/j.micpath.2024.107209

Computational and Experimental Insights into Pharmacological Potential: Synthesis, In Vitro Evaluation, and Molecular Docking Analysis of Bioactive Urea and Thiourea Derivatives

Microb Pathog. 2024 Dec 7:107209. doi: 10.1016/j.micpath.2024.107209. Online ahead of print.

Authors

Dickson D Babu¹, A Saranga Pani², Shrinivas D Joshi³, Praveen Naik⁴, Gururaj Kudur Jayaprakash⁵, Mohammed Al-Ghorbani⁶, Bisna Rodrigues⁷, Bharath Kumar Momidi⁸

Affiliations

¹ Department of Chemistry, St. Thomas College, Kozhencherry, 689641, Kerala, India.
² Department Of Chemistry, S.V.Arts College (TTD), Tirupati 517501, Andhra Pradesh, India.
³ Novel Drug Design and Discovery Laboratory, Department of Pharmaceutical Chemistry, S. E. T's College of Pharmacy, Sangolli Rayanna Nagar, Dharwad 580 002, Karnataka, India.
⁴ Department of Chemistry, Nitte Meenakshi Institute of Technology, Yelahanka, Bengaluru 560064, Karnataka, India. Electronic address: [email protected].
⁵ Department of Chemistry, Nitte Meenakshi Institute of Technology, Yelahanka, Bengaluru 560064, Karnataka, India.
⁶ Department of Chemistry, Taibah University, Saudi Arabia.
⁷ Yenepoya medical college, Mangalore, Karnataka.
⁸ Department Of Chemistry, S.V.Arts College (TTD), Tirupati 517501, Andhra Pradesh, India. Electronic address: [email protected].

PMID: 39653284
DOI: 10.1016/j.micpath.2024.107209

Abstract

This study delves into the synthesis, in vitro assessment, and molecular docking analysis of bioactive urea and thiourea derivatives, which have gained attention in pharma chemistry due to their versatile chemical reactivity and potential therapeutic applications. One pot synthetic methodology was employed to create a diverse class of compounds. Subsequent in vitro assessments, including antimicrobial assays, unveiled the pharmacological potential of these derivatives, offering insights into their ability to inhibit pathogenic microorganisms. Molecular docking analysis provided computational insights into the interactions between these compounds and specific biomolecules, shedding light on their potential mechanisms of action. In sum, this comprehensive exploration contributes to the discovery of innovative therapeutic agents, as this bioactive urea and thiourea derivatives hold promise for addressing pressing healthcare challenges.

Keywords: Antibacterial; Antifungal; Biological Assay; Carbonyldibenzamide; Molecular docking studies.