Antimicrobial/antioxidant activity and POM analyses of novel 7-o-β-d-glucopyranosyloxy-3-(4,5-disubstituted imidazol-2-yl)-4H-chromen-4-ones

Novel β-keto–enol Pyrazolic Compounds as Potent Antifungal Agents. Design, Synthesis, Crystal Structure, DFT, Homology Modeling, and Docking Studies

“…They showed inhibition zones less than 7 mm when it is compared to that of the standard drug gentamicin (inhibition zone equal or greater than 20 mm). These findings can be possibly interpreted by the absence of pharmacophore sites which can act as potential and specific features to inhibit the growth of bacteria. , …”

“…These findings can be possibly interpreted by the absence of pharmacophore sites which can act as potential and specific features to inhibit the growth of bacteria. 47,48 In contrast, most of these molecules exhibit potent antifungal activity against FOA in a manner dependent on the dose as indicated in Table 3. Their activity strongly depends on the structure activity relationships (SARs) and shows an interesting influence of the substitution pattern.…”

Crystallographic study, biological assessment and POM/Docking studies of pyrazoles-sulfonamide hybrids (PSH): Identification of a combined Antibacterial/Antiviral pharmacophore sites leading to in-silico screening the anti-Covid-19 activity

“…Now, it becomes easier, by using the POM (Petra/Osiris/Molinspiration) Theory, to identify and to optimize most of the antibacterial [40] , [41] , [42] , [43] , [44] , [45] , [46] , [47] , [48] , [49] , antifungal [50] , [51] , [52] , antiviral [53] , [54] , [55] , antiparasital [ 56 , 57 ], and antitumor [58] , [59] , [60] pharmacophore sites, one by one, on the basis of their different physico-chemical parameters and their different electronic charge repartition of corresponding heteroatoms. This young POM Theory was extended to other various and different biotargets [ 61 , 62 ].…”

How to face COVID-19: proposed treatments based on remdesivir and hydroxychloroquine in the presence of zinc sulfate. Docking/DFT/POM structural analysis

“…POM physicochemical analysis or ADME/T is important to qualify drugs and their efficacy as leading candidates against various biotargets, as like antibacterial (Grib et al, 2020;Hatzade et al, 2015;Jamalis et al, 2020;Jarrahpour et al,2019;Mabkhot et al, 2015Mabkhot et al, , 2016Messali et al, 2014Messali et al, , 2015Nasruddin et al, 2018;Rad et al, 2017;Rbaa et al, 2019;Sajid et al, 2016;Tatar et al, 2016), antifungal (Al-Maqtari et al, 2017Khan et al, 2017;Rachedi et al, 2020;Radi et al, 2015;Tighadouni et al, 2016;Titi et al, 2019), antiviral (Chander et al, 2017;Lahsasni et al, 2015), antitumoral (Bechlem et al, 2020;Kamal et al, 2019;Piaz et al, 2018;Rachedi et al, 2019Rachedi et al, , 2020Youssoufi et al, 2015), antiparasitic drugs and various enzymes inhibitors (Amirkhanov et al, 2019;Ben Hadda et al, 2018Mabkhot et al, 2014;Rauf et al, 2017). The POM physicochemical calculations included a partition coefficient (cLogP), aqueous solubility, donor hydrogen bond, and drug-likeness, evaluated in terms of Lipinski's ruleof-five.…”