A prospective compound screening contest identified broader inhibitors for Sirtuin 1

Autor: Daisuke Kobayashi, Attayeb Mohsen, Masakazu Sekijima, Tomoki Ito, M. Michael Gromiha, Masahiro Mochizuki, Mika Sakamoto, Kenji Mizuguchi, Modong Tan, Hideaki Umeyama, Nobuaki Yasuo, Shuntaro Chiba, Shogo Suzuki, Takashi Ishida, Kazuyoshi Ikeda, Daisuke Kihara, Yoshitaka Moriwaki, Yutaka Akiyama, Reiji Teramoto, A. Mary Thangakani, Shintaro Minami, Vipul Gupta, Mitsuo Iwadate, Chioko Nagao, Takaaki Ichikawa, Kazuki Yamamoto, Masahito Ohue, Itsuo Nakane, Kei Yura, Tatsuya Okuno, George Chikenji, Masahiro Kawatani, Kun Yi Hsin, Sakurako Takashina, Takatsugu Hirokawa, Woong-Hee Shin, Devadasan Velmurugan, Hayase Hakariya, Chandrasekaran Ramakrishnan, Ryunosuke Yoshino, Hironori K. Nakamura, Philip Prathipati, Nobuaki Miura, Hiroaki Kitano, Sergey Zozulya, Mari Ito, Akiko Higuchi, Teruki Honma, Petro Borysko, Keita Oda, Anastasiia Gryniukova, Nanako Uchida, Kentaroh Kudoh
Jazyk: angličtina
Rok vydání: 2019
Předmět:
Zdroj: Scientific Reports
Scientific Reports, Vol 9, Iss 1, Pp 1-12 (2019)
ISSN: 2045-2322
Popis: Potential inhibitors of a target biomolecule, NAD-dependent deacetylase Sirtuin 1, were identified by a contest-based approach, in which participants were asked to propose a prioritized list of 400 compounds from a designated compound library containing 2.5 million compounds using in silico methods and scoring. Our aim was to identify target enzyme inhibitors and to benchmark computer-aided drug discovery methods under the same experimental conditions. Collecting compound lists derived from various methods is advantageous for aggregating compounds with structurally diversified properties compared with the use of a single method. The inhibitory action on Sirtuin 1 of approximately half of the proposed compounds was experimentally accessed. Ultimately, seven structurally diverse compounds were identified.
Databáze: OpenAIRE
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