Identification of Potential New Aedes aegypti Juvenile Hormone Inhibitors from N-Acyl Piperidine Derivatives: A Bioinformatics Approach Lima, Lúcio R. Espejo Román, José Manuel Juvenile hormone Piperidine derivatives Pharmacophore ADME/Tox Docking Molecular dynamics MMPBSA Aedes aegypti mosquitoes transmit several human pathogens that cause millions of deaths worldwide, mainly in Latin America. The indiscriminate use of insecticides has resulted in the development of species resistance to some such compounds. Piperidine, a natural alkaloid isolated from Piper nigrum, has been used as a hit compound due to its larvicidal activity against Aedes aegypti. In the present study, piperidine derivatives were studied through in silico methods: pharmacophoric evaluation (PharmaGist), pharmacophoric virtual screening (Pharmit), ADME/Tox prediction (Preadmet/Derek 10.0 (R)), docking calculations (AutoDock 4.2) and molecular dynamics (MD) simulation on GROMACS-5.1.4. MP-416 and MP-073 molecules exhibiting Delta G binding (MMPBSA -265.95 +/- 1.32 kJ/mol and -124.412 +/- 1.08 kJ/mol, respectively) and comparable to holo (Delta G binding = -216.21 +/- 0.97) and pyriproxyfen (a well-known larvicidal, Delta G binding= -435.95 +/- 2.06 kJ/mol). Considering future in vivo assays, we elaborated the theoretical synthetic route and made predictions of the synthetic accessibility (SA) (SwissADME), lipophilicity and water solubility (SwissADME) of the promising compounds identified in the present study. Our in silico results show that MP-416 and MP-073 molecules could be potent insecticides against the Aedes aegypti mosquitoes. 2022-09-30T07:03:26Z 2022-09-30T07:03:26Z 2022-09-01 journal article Lima, L.R... [et al.]. Identification of Potential New Aedes aegypti Juvenile Hormone Inhibitors from N-Acyl Piperidine Derivatives: A Bioinformatics Approach. Int. J. Mol. Sci. 2022, 23, 9927. [https://doi.org/10.3390/ijms23179927] https://hdl.handle.net/10481/77086 10.3390/ijms23179927 eng http://creativecommons.org/licenses/by/4.0/ open access Atribución 4.0 Internacional MDPI