ABSTRACT
Methane is a greenhouse gas which poses a great threat to life on earth as its emissions directly contribute to global warming and methane has a 28-fold higher warming potential over that of carbon dioxide. Ruminants have been identified as a major source of methane emission as a result of methanogenesis by their respective gut microbiomes. Various plants produce highly bioactive compounds which can be investigated to find a potential inhibitor of methyl-coenzyme M reductase (the target protein for methanogenesis). To speed up the process and to limit the use of laboratory resources, the present study uses an in-silico molecular docking approach to explore the anti-methanogenic properties of phytochemicals from Cymbopogon citratus, Origanum vulgare, Lavandula officinalis, Cinnamomum zeylanicum, Piper betle, Cuminum cyminum, Ocimum gratissimum, Salvia sclarea, Allium sativum, Rosmarinus officinalis and Thymus vulgaris. A total of 168 compounds from 11 plants were virtually screened. Finally, 25 scrutinized compounds were evaluated against methyl-coenzyme M reductase (MCR) protein using the AutoDock 4.0 program. In conclusion, the study identified 21 out of 25 compounds against inhibition of the MCR protein. Particularly, five compounds: rosmarinic acid (-10.71 kcal/mol), biotin (-9.38 kcal/mol), α-cadinol (-8.16 kcal/mol), (3R,3aS,6R,6aR)-3-(2H-1,3-benzodioxol-4-yl)-6-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-one (-12.21 kcal/mol), and 2,4,7,9-tetramethyl-5decyn4,7diol (-9.02 kcal/mol) showed higher binding energy towards the MCR protein. In turn, these compounds have potential utility as rumen methanogenic inhibitors in the proposed methane inhibitor program. Ultimately, molecular dynamics simulations of rosmarinic acid and (3R,3aS,6R,6aR)-3-(2H-1,3-benzodioxol-4-yl)-6-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-one yielded the best possible interaction and stability with the active site of 5A8K protein for 20 ns.
ABSTRACT
AIM: To assess the predisposition for cardiovascular diseases among young Asian Indians by anthropometric data analysis. METHODS: One hundred and thirty males and 329 females aged between 15 and 26 years, attending health care check-ups at VIT University, were included in this study. Their body mass index, systolic and diastolic blood pressure, waist circumference, waist-to-hip ratio, pulse rate and pressure, along with mean arterial pressure, were measured and the data analyzed as per World Health Organization guidelines. RESULTS: Based on the analysis, 54% of the male population was found to be predisposed to cardiovascular disease. Of these, approximately 40% were at highest possible risk, with greater than threshold values of body mass index, waist circumference and waist-to-hip ratio. Females were found to have lower risk. Both genders showed significant correlation (P < 0.0001) between body mass index and waist circumference. Waist-to-hip ratio correlated significantly only in males with the former index whereas it correlated significantly with waist circumference in both genders. Receiver operating curve analysis, when performed, showed optimal sensitivity and specificity for body mass index and waist circumference. CONCLUSION: The above results indicate that seeds of cardiovascular disease may have been sown at a young age in Asian Indian populations. Interventional measures are advised to prevent accelerated atherosclerosis leading to premature cardiovascular disease.
