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Abstract

Enlarging the NSAIDs Family: Molecular Docking of Designed Pyrazole and Oxadiazole Derivatives as Novel Anti-Inflammatory Agents †

Bharati Vidyapeeth College of Pharmacy, Kolhapur 416112, Maharashtra, India
*
Author to whom correspondence should be addressed.
Presented at the 2nd International Electronic Conference on Biomolecules: Biomacromolecules and the Modern World Challenges, 1–15 November 2022; Available online: https://iecbm2022.sciforum.net/.
Biol. Life Sci. Forum 2022, 20(1), 14; https://doi.org/10.3390/IECBM2022-13390
Published: 1 November 2022

Abstract

:
The development of the NSAID family has represented a excitingapproach in the treatment of inflammatory disorders, such as arthritis, and for the management of acute pain, in relation to the well-known traditional Non-Steroidal Anti-Inflammatory Drugs (t-NSAIDs). Over the years, research has shown that essential mediators such as arachidonic acid metabolites are important in inflammation. The cyclooxygenase (COX) and lipoxygenase (LOX) pathways take primary roles in inflammation and are responsible for many human diseases, such as cancer, arthritis, psoriasis, and neurological disorders. Prompted by the pursuit for new cyclooxygenase-2 (COX-2) inhibitors, we have identified novel classes of pyrazole and oxadiazole derivatives as potentially powerful anti-inflammatory molecules. This virtual screening aims to predict the binding affinity of newly designed pyrazole and oxadiazole derivatives against potential molecular targets related to the inflammatory process through the molecular docking approach. Results showed very good anti-inflammatory activity against cyclooxygenase-2 (COX-2) binding protein 1CX2. Additionally, based on the molecular docking results, it was observed that two molecules have good binding affinity with a targeted protein. The issues gained with these classes of compounds represent, currently, a potent stimulus for the further enlargement of the NSAIDs family.

Supplementary Materials

The presentation material of this work is available online at https://www.mdpi.com/article/10.3390/IECBM2022-13390/s1.

Author Contributions

Conceptualization, V.M.P. and H.N.M.; methodology, V.M.P.; software, V.M.P.; validation, V.M.P. and H.N.M.; formal analysis, V.M.P.; investigation, V.M.P.; resources, V.M.P.; data curation, V.M.P.; writing—original draft preparation, V.M.P.; writing—review and editing, V.M.P. and H.N.M.; visualization, V.M.P.; supervision, H.N.M.; project administration, H.N.M. All authors have read and agreed to the published version of the manuscript.

Funding

This research received no external funding.

Institutional Review Board Statement

Not applicable.

Informed Consent Statement

Not applicable.

Data Availability Statement

Not applicable.

Conflicts of Interest

The authors declare no conflict of interest.
Publisher’s Note: MDPI stays neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Share and Cite

MDPI and ACS Style

Patil, V.M.; More, H.N. Enlarging the NSAIDs Family: Molecular Docking of Designed Pyrazole and Oxadiazole Derivatives as Novel Anti-Inflammatory Agents. Biol. Life Sci. Forum 2022, 20, 14. https://doi.org/10.3390/IECBM2022-13390

AMA Style

Patil VM, More HN. Enlarging the NSAIDs Family: Molecular Docking of Designed Pyrazole and Oxadiazole Derivatives as Novel Anti-Inflammatory Agents. Biology and Life Sciences Forum. 2022; 20(1):14. https://doi.org/10.3390/IECBM2022-13390

Chicago/Turabian Style

Patil, Vipul M., and Harinath N. More. 2022. "Enlarging the NSAIDs Family: Molecular Docking of Designed Pyrazole and Oxadiazole Derivatives as Novel Anti-Inflammatory Agents" Biology and Life Sciences Forum 20, no. 1: 14. https://doi.org/10.3390/IECBM2022-13390

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