MOLECULAR DOCKING, PASS PREDICTION AND ADME/T ANALYSIS OF SOME SELECTED ISOLATED COMPOUNDS FROM ALPINIA CALCARATA FOR ANALGESIC ACTIVITY
Journal Title: World Journal of Pharmaceutical Research - Year 2019, Vol 8, Issue 7
Abstract
Alpinia calcarata (Family - Zingiberaceae) is a medicinal plant grows in different parts of Bangladesh. It is commonly used in traditional medicinal system to treat cough, respiratory ailments, bronchitis, asthma, arthritis and diabetes. The aim of our study was to carry out molecular docking to investigate potential binding affinities of phytoconstituents from Alpinia calcarata namely 1,8-Cineole, Alpha Fenchyl Acetate, Calcaratarin-D, Herniarin, Methyl Cinnamate, Quercetin, Shyobunone and Syringic Acid towards COX-1 and COX-2 for analgesic activity. Server based in silico pass prediction of the compounds was performed. Selected phytochemicals were also analyzed for ADME/T properties using QikProp Module. Among a wide range of docking score quercetin and calcaratarin-D showed the best score against both cyclooxygenase enzymes which are -8.047 and -8.28 respectively. So quercetin and calcaratarin-D are the best compounds toward COX-1 and COX-2 as they posses highest docking scores. Pass prediction for analgesic activity of the selected constituents showed greater Pa than Pi for analgesic activity. Also the results from ADME/T properties ensured the compounds safe for human.
Authors and Affiliations
Md. Riad Chowdhury
Keywords
Related Articles
- EP ID EP672572
- DOI -
- Views 116
- Downloads 0
EFFECTS OF OXIDATIVE STRESS ON MALE REPRODUCTIVE TRACT OF MICE INFECTED WITH BRUCELLA MELITENSIS
Reproductive is important public health problem (Ruder etal., 2008). Ménézo etal.,(2012) recorded that about one out six couples were suffering from infertility in human and 40 t0 50% of the cases return to females and 3...
STUDY OF FACTORS INFLUENCING THE MEDICATION ERRORS IN THE HEALTHCARE SYSTEM
Medication error is any preventable event that may cause or lead to inappropriate medication use or patient harm while the medication is in control of the health care professional, patient or consumer. Studies done since...
LOCAL SURVEY FOR AWARENESS OF HYPERACIDITY AND/OR OTHER ASSOCIATED PROBLEMS
Awareness for Hyperacidity and associated problems was judged in a population of Worli area of Mumbai during a medical camp held on March 15, 2017 at the campus of M.A. Podar (Govt.) Hospital, Worli, Mumbai-18. As prepar...
LIPOSOMAL COSMECEUTICALS: NEW ERA OF ANTI-AGEING FORMULATIONS.
Cosmeceuticals are cosmetic products with biologically active ingredients purporting to have medical or drug-like benefits. Some cosmeceuticals can act effectively when reaching their target sites in the deeper layers of...
IDENTIFICATION OF ANTIBODY TARGETS USING PHOTOACTIVATED CROSS-LINKERS LOCATED IN THE BINDING SITE
We converted the monoclonal antibody (STRO-1), into a recombinant antibody fragment and subsequent alteration of the complementarity determining region (CDR 3) of the variable region of the heavy chain (VH) by site-direc...