A combination of virtual screening, molecular dynamics simulation, MM/PBSA, ADMET, and DFT calculations to identify a potential DPP4 inhibitor von Fateme Zare, Elaheh Ataollahi, Pegah Mardaneh, Amirhossein Sakhteman, Valiollah Keshavarz, Aida Solhjoo, Leila Emami

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