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An Eco-Friendly and Water Mediated Product Selective Synthesis of 2-Aminopyrimidines and Their in vitro Antibacterial Evaluation. -Three of the synthesized compounds, i.e. (IIIa), (IIIc), and (IIId), exhibit high inhibition against the growth of S. aureus, K. pneumonia, and E. coli comparable with that of the reference drug, tetracycline. -(NAGARAJAN, S.; SHANMUGAVELAN, P.; SATHISHKUMAR, M.; SELVI, R.; PONNUSWAMY*, A.; HARIKRISHNAN, H.; SHANMUGAIAH, V.; MURUGAVEL, S.; Bioorg. Med. Chem. Lett. 24 (2014) 21, 4999-5007, http://dx.doi.org/10.1016/j.bmcl.2014.09.027 ; Dep. Org. Chem., Sch. Chem., Madurai Kamaraj Univ., Madurai 625 021, Tamil Nadu, India; Eng.) -A. Forchert 13-245

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In this present work, we report structural and computational studies of 1,2,3‐triazole fused dicarboxylate derivative (TMND), which is investigated as an angiotensin‐converting enzyme (ACE) inhibitor for antihypertension treatment. The crystal structure of TMND is solved by single‐crystal XRD method and correlated with density functional B3LYP/6–311++ method. We performed Hirshfeld surface analysis to examine the strength of hydrogen bonds and to measure the intercontacts and enrichment ratio. The enrichment ratio of OH contact in TMND crystal validates (EOH = 1.20) that the OC and O═C bonds produce four weak hydrogen bonds of the type O…HC as evident in the supramolecular crystal packing. The enrichment ratio of CH contacts (ECH = 1.02) represent CH…π interactions with aromatic rings present in TMND crystal structure similar to XRD data. By using density functional theory (DFT/B3LYP/6–311++) method, frontier molecular orbital and molecular electrostatic potential map were computed and reactive regions were identified. In silico ACE inhibition nature of the TMND compound was evaluated using molecular docking method and followed by molecular dynamics simulation. Results reveals superior ACE inhibition ability of TMND compound over the native ligand and standard Food and Drug Administration approved antihypertensive drug lisinopril. Hence, it is concluded that our compound TMND could be considered for the antihypertensive drug design and development process.

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