Rational design of selective HDAC2 inhibitors for liver cancer treatment: computational insights into the selectivity mechanism through molecular dynamics simulations and QM/MM calculations.

Yang, Ye; Hu, Baichun; Yang, Yi; Gong, Kaihua; Wang, Huibin; Guo, Qi; Tang, Xinjie; Li, Yujuan; Wang, Jian

Yang, Ye; Hu, Baichun; Yang, Yi; Gong, Kaihua; Wang, Huibin; Guo, Qi; Tang, Xinjie; Li, Yujuan; Wang, Jian.

Affiliation

Yang Y; Key Laboratory of Structure-Based Drug Design & Discovery, Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, Liaoning 110016, China. jianwang@syphu.edu.cn.

Phys Chem Chem Phys ; 23(32): 17576-17590, 2021 Aug 28.

Article in En | MEDLINE | ID: mdl-34369509

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Histone Deacetylase 2 / Histone Deacetylase Inhibitors Type of study: Prognostic_studies Limits: Humans Language: En Journal: Phys Chem Chem Phys Journal subject: BIOFISICA / QUIMICA Year: 2021 Document type: Article Affiliation country: China Country of publication: Reino Unido

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