Virtual screening of a natural compound library at orthosteric and allosteric binding sites of the neurotensin receptor

M. Rejwan AliDepartment of Physics, St John’s University, Queens, NY, USA; Correspondence[email protected]

Mostafa SadoqiDepartment of Physics, St John’s University, Queens, NY, USA; ;Department of Pharmaceutical Sciences, St John’s University, Queens, NY, USA;

Allal BoutajangoutDepartment of Neurology and Neuroscience & Physiology and Psychiatry, New York University Langone Medical Center, New York, NY, USA;

Mihaly MezeiDepartment of Pharmacological Sciences, Icahn School of Medicine at Mount Sinai, New York, NY, USA

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Hourieh Kalhor, Solmaz Sadeghi, Mahya Marashiyan, Reyhaneh Kalhor, Sanaz Aghaei Gharehbolagh, Mohammad Reza Akbari Eidgahi & Hamzeh Rahimi. (2020) Identification of new DNA gyrase inhibitors based on bioactive compounds from streptomyces: structure-based virtual screening and molecular dynamics simulations approaches. Journal of Biomolecular Structure and Dynamics 38:3, pages 791-806.
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