Structural Bioinformatics and Molecular Dynamics Simulations Studies of Cathepsins as a Potential Target for Drug Discovery | Zendy

Surapong Pinitglang | Zendy; Ratchanee Saiprajong | Zendy; Tossaporn Dussadee | Zendy; Khanok Ratanakhanokchai | Zendy

Open Access

Structural Bioinformatics and Molecular Dynamics Simulations Studies of Cathepsins as a Potential Target for Drug Discovery

Author(s) -

Surapong Pinitglang,

Ratchanee Saiprajong,

Tossaporn Dussadee,

Khanok Ratanakhanokchai

Publication year - 2012

Publication title -

procedia computer science

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.334

H-Index - 76

ISSN - 1877-0509

DOI - 10.1016/j.procs.2012.09.008

Subject(s) - computer science , drug discovery , structural bioinformatics , molecular dynamics , bioinformatics , virtual screening , computational biology , data mining , data science , protein structure , chemistry , biology , biochemistry , computational chemistry

Prediction of three-dimensional structure of cathepsins, and molecular dynamics simulations of cathepsin S were studied by interaction with the drug molecule with virtual screening 681,158 compounds from ZINC database. The result of study showed top 1 ranked was obtained with drug molecule ZINC 23215439 reaction with cathepsin S. This demonstrates that the active site of cathepsin S Cys25, His164 and binding site Gln19 and Gly 20 are essential for interactions of cathepsin S-ZINC 23215439 inhibitor complex. Coulomb-SR and Lennard-Jones-SR interactions energy of amino acids and drug molecule ZINC code 23215439 which consisted in active site of cathepsin S have been evaluated

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