Computer-aided phytochemical research

Document Type: Guest editorial

Authors

Medicinal Chemistry and Natural Products Research Group, School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, James Parsons Building, Byrom Street, Liverpool L3 3AF, UK

Abstract

Nowadays computation or computational aspects are present almost in everything we do. Over the last couple of decades, the advancement in computer science and their applications in our everyday life has simply been phenomenal, and has impacted positively on how we carry out research. Chemistry has already embraced computation and various mathematical modelling to solve various research questions and to develop new methods, which have finally led to the establishment of a recognised branch in Chemistry, known as Computational Chemistry.

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Barlow, D.J., Buriani, A., Ehrman, T., Bosisio, E., Eberini, I., Hylands, P.J., 2012. In silico studies in Chinese herbal medicines’ research: evaluation of in silico methodologies and phytochemical data sources, and a review of research to date. J. Ethnopharm. 140(3), 526-534.

Das, S., Laskar, M.A., Sarker, S.D., Choudhury, M.D., Choudhury, P.R., Mitra, A., Jamil, S., Lathiff, S.M.A., Abdullah, S.A., Basar, N., Nahar, L., Talukdar, A.D., 2017. Prediction of anti-Alzheimer’s activity of flavonoids targeting acetylcholinesterase in silico. Phytochem. Anal. In press.

Desai, N.S., Gore, M., 2012. Computer aided drug designing using phytochemicals-bacoside A3 and myricetin and nitric oxide donors-S-nitroso-N-acetylpenicillamine and nitroglycerin as a potential treatment of pancreatic cancer. J. Comput. Sci. Sys. Biol. 5(1), 1-8.

Jeeshna, M.V., Paulsamy, S., 2011. Phytochemistry and bioinformatics approach for the evaluation of medicinal properties of the herb, Exacum bicolor Roxb. Inter. Res. J. Pharm. 2(8), 163-168.

Ningthoujam, S.S., Choudhury, M.D., Potsangbam, K.S., Chetia, P., Nahar, L., Sarker, S.D., Basar, N., Talukdar, A.D., 2014. NoSQL data model for semi-authomatic integration of ethnomedicinal plant data from multiple sources. Phytochem. Anal. 25(6), 495-507.

Nuzillard, J.M., Massiot, G., 1991. Computer-aided spectral assignment in nuclear magnetic resonance spectroscopy. Anal. Chim. Acta. 242(1), 37-41.

Rollinger, J.M., Bodensieck, A., Seger, C., Ellmerer, E.P., Bauer, R., Langer, T., Stuppner, H., 2005. Discovering COX-inhibiting constituents of Morus root bark: activity-guided versus computer-aided methods. Planta Med. 71(5), 399- 405.

Stortz, C.A., Cerezo, A.S., 1992. The 13C NMR spectroscopy of carrageenans: calculation of chemical shifts and computer-aided structural determination. Carbohyd. Poly. 18(4), 237- 242.