Synthesis, crystal structure, insecticidal activities, molecular docking and QSAR studies of some new phospho guanidines and phospho pyrazines as cholinesterase inhibitors

Evaluating anti-coronavirus activity of some phosphoramides and their influencing inhibitory factors using molecular docking, DFT, QSAR, and NCI-RDG studies

“…Additionally, we have recently reporteed some of these compounds with both abilities to inhibits the acetylcholinesterase enzyme and low human toxicity. [31] , [32] , [33] Among the various phosphoramide derivatives [ 31 , [33] , [34] , [35] ], we have studied phosphoguanidines and phosphopyrazines as effective compounds in drug design because of their extensive biological properties [ 31 , 33 ]. Due to the fact that Phosphoramides are able to inhibit the main protease [36] , In this work we selected 35 phosphoramide compounds including the guanidine and pyrazine with the general formula (R 1 )(R 2 )P(X)–Y, that X=O or S, Y= creatine, amino pyrazine, amino benzimidazole, or amino pyrimidines, R 1 =(C 6 H 5 , OC 6 H 5 , OCH 3 , or OCH 2 CH 3 ), and R 2 =(R, Y) ( Figure 1 , Table 1 ).…”

Synthesis and antifungal activity of novel 1,2,4‐triazole derivatives containing an amide moiety

“…All structures of aimed compounds were confirmed by 1 H NMR, 13 C NMR, mass spectrometry (MS), and elemental analysis data. In the 1 H NMR spectra of 6a-6o, one singlet at δ 3.71-3.74 and 3.82-3.85 were attributed to nine protons of the Ph-OCH 3 .…”

“…The amide functional group is an important moiety in medicinal and pesticide chemistry. Because of its high efficiency, environmental safety, and wide spectrum of sterilization, it has become a hot spot in the research and development of new compounds with antifungal, antibacterial, insecticidal, herbicidal, and antiviral activities. There are several commercial fungicides containing the amide fragment, including penthiopyrad, fluopicolide, and flutolanil (Figure ).…”

“…H and13 C NMR White solid; yield 74.8%; mp 151-152 C; 1 H NMR (DMSO-d 6 , 500 MHz) δ: 14.38 (s, 1H, N H), 12.84 (s, 1H, COOH), 7.27 (s, 2H, Ph H), 4.00 (s, 2H, SCH 2 ), 3.85 (s, 6H, CH 3 O ), 3.72 (s, 3H, CH 3 O ); 13 C NMR (DMSO-d 6 , 125 MHz) δ: 170.5, 159.5, 155.8, 153.7, 139.5, 122.5, 103.9, 60.6, 56.5, 34.3.…”

“…3H);13 C NMR (DMSO-d6, 125 MHz) δ: 170.75, 166.19, 159.64, 153.31, 139.32, 122.78, 103.79, 60.83, 56.25, 55.00, 46.03, 41.94, 35.24; MS (ESI) m/z: 430.1([M + Na] + ); Anal. calcd for C 18 H 25 N 5 O 4 S: C 53.06, H 6.18, N 15.71; found: C 53.05, H 6.21, N 15.70. calcd for C 22 H 31 N 5 O 6 S: C 53.53, H 6.33, N 14.19; found: C 53.52, H 6.34, N 14.21.…”