Design, Synthesis and In Silico Evaluation of 1,3,4-Oxadiazole Derivatives for Their Nootropic Activity
Year: 2024
Type: article
Abstract: Introduction: Computational methods have become indispensable in modern medicinal chemistry research, enabling the rapid screening and evaluation of potential drug candidates. This study leverages in silico approaches to investigate the neuroprotective potential of 1,3,4-oxadiazole derivatives. By employing software such as PASS online, SwissADME, ProTox-III, and Autodock Vina, we aimed to predict the biological activity, pharmacological properties, and toxicity profiles of these compounds.Method: We utilised a combination of in silico techniques, including PASS online for predicting biological activity, SwissADME for assessing pharmacokinetic properties, ProTox-III for evaluating toxicity, and Autodock Vina for molecular docking studies. The predicted properties of the 1,3,4-oxadiazole derivatives were then compared with those of donepezil, a well-established neuroprotective drug. Furthermore, compounds exhibiting significant predicted activity were synthesised and subsequently characterised using analytical techniques such as TLC, FTIR, and NMR.Results: The results from the PASS online analysis revealed that compound NR1 exhibited the highest predicted activity score (0.636) compared to donepezil (0.553). The predicted activity order was determined as NR1>NR7>NR2>NR3>NR5>NR6>NR4. Molecular docking studies further supported these findings, indicating that 2,5 diaryl 1,3,4-oxadiazole derivatives with polar group substitutions at specific positions (3, 4, and 5; 3, 5; or 2, 5) displayed favorable docking scores.Conclusion: The in silico analyses conducted in this study suggest that 1,3,4-oxadiazole derivatives possess promising neuroprotective potential, comparable to the standard drug donepezil. These findings provide a valuable foundation for further experimental investigations and optimization of these compounds as potential therapeutic candidates for neurodegenerative disorders. How to cite this article:Katti S A, Revar N, Sonawane S, Pawar S H, Patil R A, Bhosale A P. Design, Synthesis and In Silico Evaluation of 1,3,4-Oxadiazole Derivatives for Their Nootropic Activity. Chettinad Health City Med J. 2024;13(4):43-54. DOI: https://doi.org/10.24321/2278.2044.202458
Author: Suvarna A Katti
Language: English
Subfield: Organic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4407847756