title: Molecular docking and analgesic studies of Erythrina variegata׳s derived phytochemicals with COX enzymes.
abstract: Secondary metabolites from plants are a good source for the NSAID drug development. We studied the analgesic activity of ethanolic extract of Erythrina variegata L. (Fabaceae) followed by molecular docking analysis. The analgesic activity of Erythrina variegata L. is evaluated by various methods viz., acetic acid-induced writhing test, hot plate and tail immersion test. Subsequently, molecular docking analysis has been performed to identify compounds having activity against COX-1 and COX-2 enzymes by using GOLD docking fitness. The result of preliminary phytochemical screening revealed that the extract contains alkaloids and flavonoids. In analgesic activity tests, the extract at the doses of 50, 100 and 200 mg/kg body weight (b.w.) produced a increase in pain threshold in a dose dependent manner. In acetic acid induced writhing test, the inhibitory effect was similar to the reference drug diclofenac sodium. The extract showed 18.89% writhing inhibitory effect at the dose 200 mg/kg b.w., whereas diclofenac sodium showed 79.42% inhibition of writhing at a dose of 10 mg/kg b.w. The results of tail immersion and hot plate test also showed potential analgesic activity of the extract which is also comparable to the standard drug morphine (5 mg/kg b.w.). Docking studies shows that phaseollin of Erythrina variegata L. has the best fitness score against the COX-1 which is 56.64 and 59.63 for COX- 2 enzyme. Phaseollin of Erythrina variegata L. detected with significant fitness score and hydrogen bonding against COX-1 and COX-2 is reported for further validation.
authors.affiliation: Department of Pharmacy, University of Chittagong, Chittagong-4331, Bangladesh.
authors.forename: Mir Muhammad Nasir
authors.initials: MM
authors.lastname: Uddin
authors.affiliation: Department of Biochemistry and Molecular Biology, University of Chittagong, Chittagong-4331, Bangladesh ; Department of Pharmacy, BGC Trust University Bangladesh, Chittagong-4000, Bangladesh.
authors.forename: Talha Bin
authors.initials: TB
authors.lastname: Emran
authors.affiliation: Department of Biochemistry and Molecular Biology, University of Chittagong, Chittagong-4331, Bangladesh.
authors.forename: Muhammad Mamunur Rashid
authors.initials: MM
authors.lastname: Mahib
authors.affiliation: Department of Pharmacy, BGC Trust University Bangladesh, Chittagong-4000, Bangladesh.
authors.forename: Raju
authors.initials: R
authors.lastname: Dash
keywords: Analgesic; COX-1; COX-2; Erythrina variegata L; GOLD; in silico drug discovery