Virtual screening of potential anticancer drugs based on
microbial products

J 2022

Virtual screening of potential anticancer drugs based on microbial products

RANGEL PAMPLONA PIZARRO PINTO, José Gaspar, Natalie M. HENDRIKSE, Jan ŠTOURAČ, Jiří DAMBORSKÝ, David BEDNÁŘ et. al.

Základní údaje

Originální název

Virtual screening of potential anticancer drugs based on microbial products

Autoři

RANGEL PAMPLONA PIZARRO PINTO, José Gaspar (76 Brazílie, domácí), Natalie M. HENDRIKSE, Jan ŠTOURAČ (203 Česká republika, domácí), Jiří DAMBORSKÝ (203 Česká republika, garant, domácí) a David BEDNÁŘ (203 Česká republika, domácí)

Vydání

Seminars in Cancer Biology, London, Academic Press Ltd.-Elsevier Science Ltd. 2022, 1044-579X

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

30204 Oncology

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 14.500

Kód RIV

RIV/00216224:14310/22:00127621

Organizační jednotka

Přírodovědecká fakulta

DOI

http://dx.doi.org/10.1016/j.semcancer.2021.07.012

UT WoS

000882850000005

Klíčová slova anglicky

Databases; Microbial products; Virtual screening; Web tools; PredictSNP Onco

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 9. 3. 2023 19:58, Mgr. Michaela Hylsová, Ph.D.

Anotace

V originále

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.

Návaznosti

EF17_043/0009632, projekt VaV

Název: CETOCOEN Excellence

LM2015047, projekt VaV

Název: Česká národní infrastruktura pro biologická data (Akronym: ELIXIR-CZ)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Česká národní infrastruktura pro biologická data

LM2018121, projekt VaV

Název: Výzkumná infrastruktura RECETOX (Akronym: RECETOX RI)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, RECETOX RI

LM2018140, projekt VaV

Název: e-Infrastruktura CZ (Akronym: e-INFRA CZ)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, e-Infrastruktura CZ

TN01000013, projekt VaV

Název: Personalizovaná medicína - diagnostika a terapie

Investor: Technologická agentura ČR, Personalizovaná medicína - diagnostika a terapie

857560, interní kód MU
(Kód CEP: EF17_043/0009632)

Název: CETOCOEN Excellence (Akronym: CETOCOEN Excellence)

Investor: Evropská unie, CETOCOEN Excellence, Spreading excellence and widening participation

Citovat

RANGEL PAMPLONA PIZARRO PINTO, José Gaspar, Natalie M. HENDRIKSE, Jan ŠTOURAČ, Jiří DAMBORSKÝ a David BEDNÁŘ. Virtual screening of potential anticancer drugs based on microbial products. Seminars in Cancer Biology. London: Academic Press Ltd.-Elsevier Science Ltd., 2022, roč. 86, November 2022, s. 1207-1217. ISSN 1044-579X. Dostupné z: https://dx.doi.org/10.1016/j.semcancer.2021.07.012.

@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 a 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, roč.~86, November 2022, s.~1207-1217. ISSN~1044-579X. Dostupné z: https://dx.doi.org/10.1016/j.semcancer.2021.07.012.

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