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@article{2243084,
author = {Rangel Pamplona Pizarro Pinto, José Gaspar and Hendrikse, Natalie M. and Štourač, Jan and Damborský, Jiří and Bednář, David},
article_location = {London},
article_number = {November 2022},
doi = {http://dx.doi.org/10.1016/j.semcancer.2021.07.012},
keywords = {Databases; Microbial products; Virtual screening; Web tools; PredictSNP Onco},
language = {eng},
issn = {1044-579X},
journal = {Seminars in Cancer Biology},
title = {Virtual screening of potential anticancer drugs based on microbial products},
url = {https://www.sciencedirect.com/science/article/pii/S1044579X21002078?via%3Dihub},
volume = {86},
year = {2022}
}
TY - JOUR
ID - 2243084
AU - Rangel Pamplona Pizarro Pinto, José Gaspar - Hendrikse, Natalie M. - Štourač, Jan - Damborský, Jiří - Bednář, David
PY - 2022
TI - Virtual screening of potential anticancer drugs based on microbial products
JF - Seminars in Cancer Biology
VL - 86
IS - November 2022
SP - 1207-1217
EP - 1207-1217
PB - Academic Press Ltd.-Elsevier Science Ltd.
SN - 1044579X
KW - Databases
KW - Microbial products
KW - Virtual screening
KW - Web tools
KW - PredictSNP Onco
UR - https://www.sciencedirect.com/science/article/pii/S1044579X21002078?via%3Dihub
N2 - The development of microbial products for cancer treatment has been in the spotlight in recent years. In order to accelerate the lengthy and expensive drug development process, in silico screening tools are systematically employed, especially during the initial discovery phase. Moreover, considering the steadily increasing number of molecules approved by authorities for commercial use, there is a demand for faster methods to repurpose such drugs. Here we present a review on virtual screening web tools, such as publicly available databases of molecular targets and libraries of ligands, with the aim to facilitate the discovery of potential anticancer drugs based on microbial products. We provide an entry-level step-by-step description of the workflow for virtual screening of microbial metabolites with known protein targets, as well as two practical examples using freely available web tools. The first case presents a virtual screening study of drugs developed from microbial products using Caver Web, a web tool that performs docking along a tunnel. The second case comprises a comparative analysis between a wild type isocitrate dehydrogenase 1 and a mutant that results in cancer, using the recently developed web tool PredictSNPOnco. In summary, this review provides the basic and essential background information necessary for virtual screening experiments, which may accelerate the discovery of novel anticancer drugs.
ER -
RANGEL PAMPLONA PIZARRO PINTO, José Gaspar, Natalie M. HENDRIKSE, Jan ŠTOURAČ, Jiří DAMBORSKÝ and David BEDNÁŘ. Virtual screening of potential anticancer drugs based on microbial products. \textit{Seminars in Cancer Biology}. London: Academic Press Ltd.-Elsevier Science Ltd., 2022, vol.~86, November 2022, p.~1207-1217. ISSN~1044-579X. Available from: https://dx.doi.org/10.1016/j.semcancer.2021.07.012.
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