Identifying inflammation-related targets of natural lactones using network pharmacology, molecular modeling and
Nancy Tripathi1, Poorvi Saraf1, Nivedita Bhardwaj1
1Department of Pharmaceutical Engineering and Technology, Indian Institute of Technology (BHU), Varanasi, India.
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.
