Identifying inflammation-related targets of natural lactones using network pharmacology, molecular modeling and in vitro approaches

Abstract

Natural lactones have been used in traditional and folklore medicine for centuries owing to their anti-inflammatory properties. The study uses a multifaceted approach to identify lead anti-inflammatory lactones from the SISTEMATX natural products database. The study analyzed the natural lactone database, revealing 18 lactones linked to inflammation targets. The primary targets were PTGES, PTGS1, COX-2, ALOX5 and IL1B. STX 12273 was the best hit, with the lowest binding energy and potential for inhibiting the COX-2 enzyme. The study suggested natural lactone, STX 12273, from the SISTEMATX database with anti-inflammatory potential and postulated its use for inflammation treatment or prevention.

Communicated by Ramaswamy H. Sarma

Keywords:

• lactones
• inflammation
• network pharmacology
• COX
• molecular docking

Acknowledgements

NT, PS and NB are thankful to Ministry of Education and IIT (BHU), Varanasi for providing teaching assistantship.

CRediT

Nancy Tripathi: conceptualization, investigation, methodology, writing-original draft; Poorvi Saraf: investigation, methodology; Nivedita Bhardwaj: data curation, visualization; Sushant Kumar Shrivastava: supervision, writing—review and editing; Shreyans K. Jain: supervision, writing—review and editing.

Disclosure statement

The authors have no conflicts of interest to declare that are relevant to the content of this article.

Ethical approval

This article does not contain any studies with human or animal subjects.

Additional information

Funding

No funding was received for conducting this study.