Qinyi Zhong

Shenyang Pharmaceutical University

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Fengjiao Zhang

First Hospital of Jilin University

Baichun Hu

Shenyang Pharmaceutical University

Jiasi Luan

Shenyang Pharmaceutical University

Yan Ma

Anhui Normal University

Feng Xu

Nanjing Medical University

Feng Xu

Qilu Hospital of Shandong University

Yan Ma

Chinese Academy of Agricultural Sciences

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Shenyang Pharmaceutical University

First Affiliated Hospital of Zhengzhou University

First Hospital of Jilin University

Jilin University

Hebei Medical University

Fourth Hospital of Hebei Medical University

Weatherford College

Shaanxi University of Science and Technology

Shanghai Clinical Research Center

Shanghai Jiao Tong University

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Binding Mechanism of Selective Cathepsin K/S Inhibition Revealed from Molecular Simulations

Research Square (Research Square) (2022)

Qinyi Zhong Jiasi Luan Baichun Hu Yan Ma Fengjiao Zhang

Abstract Cathepsin K and S are two isoforms of cysteine protease with diverse biological functions in the aspect of osteoporosis and autoimmune diseases. Accordingly, the homologous sequence and similar binding site features among CTSK/S may lead to unselective inhibition and side effects. To address such issue, various computational strategies were applied in the current study to explore the selectivity mechanism of CTSK/S inhibitors, including sequence alignment, molecular docking, MD simulations, MM/GBSA energy calculation, and so on. Our findings highlight the notable effects of CTSK residues Glu59 and Tyr67, as well as CTSS residue Asn67 on inhibition selectivity. Overall, this study provides an informative guideline for the rational design of CTSK/S selective inhibitors.

Cathepsin K

Cysteine protease

Docking (animal)

10.21203/rs.3.rs-2093154/v1

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Binding mechanism of selective cathepsin K/S inhibition revealed from molecular simulations

Structural Chemistry (2023)

Qinyi Zhong Jiasi Luan Baichun Hu Yan Ma Fengjiao Zhang

Cathepsin K

Cysteine protease

Docking (animal)

10.1007/s11224-023-02136-w

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