Potent kinase inhibitors containing N-aryl bonds play a crucial role for enzyme inhibition. Hence, the
present investigation was carried out to evaluate the antifungal activity of N-aryl amides of
pyrido[1,2-a]pyrimidin 2-ones. The synthesized compounds were evaluated for their in vitro antifungal
activity against Aspergillus niger and Candida albicans by the disc diffusion method. All the compounds
showed significant antifungal activity. Further, the docking studies were carried out against the active
site of 1NMT and 1KS5 fungi protein. The whole compounds showed great binding affinity and
possess bioavailability. DFT/B3LYP technique using the 6-31G basis set at gaseous phase all the
compounds were optimized and the HOMO-LUMO energies also calculated. Furthermore, in silico
prediction of toxicity and bioactive score values indicates that the compounds are highly reactive.
According to Lipinski’s “rule of five,” all the compounds are expected to be biologically active. It is
expected that these findings will provide clarity regarding molecular recognition and will undoubtedly
aid drug scientists in developing novel drugs in the future.
Drugs based antioxidants are commonly suggested as targets while designing new medicines. All
sorts of pharmaceutical drug development benefit from the extremely desirable quinoline moiety with
antioxidant. In this work, the scavenging behaviour of four quinoline derivatives (Q1-Q4) towards
DPPH, H2O2, ABTS and superoxide activity were investigated. According to the in vitro inhibition
concentration (IC50), quinoline derivative Q1 showed high antioxidant potential. Additionally, the
theoretical DFT gas phase calculations of HOMO-LUMO, MEP, NPA and NBO are used to study the
conjugating systems in radicals and showed that the N-H site acts more favourable than the O-H site
for the radical attack. The calculated bond dissociation energy (BDE) values demonstrated that
compound Q1 follows the HAT mechanism and while the calculated ionization potential (IP) and
proton dissociation energy (PDE) values showed that Q4 follows the SET-PT route. The results of
these two mechanisms demonstrated that radical quenching activity occurs at the N-H and O-H sites.
The spin density demonstrates that both radicals are delocalized uniformly across the molecule.
In this study, seven novel sulfathiazole derivatives were synthesized from sulfathiazole using different
substituted aldehydes and characterized by IR, NMR and LC-MS analysis. Using molecular docking
and toxicity prediction, all the seven novel sulfathiazole derivatives (Mol-14, Mol-15, Mol-21, Mol-27,
Mol-36, Mol-39 and Mol-43) were virtually screened from generated 70 compounds and assessed
their effectiveness against multidrug resistant Mycobacterium tuberculosis (MDR-TB). The Inha protein
of TB were performed and all the compounds found to have good docking scores in the range of -7.2 to
-9.1 Kcal/mol. Compound, 4-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)-N-(1,3-thiazol-2-yl)benzene-1-
sulfonamide (Mol-27) shown to inhibit the MDR-TB and wild-type TB strain with an MIC value of 1
μg/mL and 0.25, respectively. The standard sulfathiazole and isoniazid were compared to the minimal
inhibitory concentration (MIC) of the synthesized Mol-14, Mol-15, Mol-21, Mol-27, Mol-36, Mol-39
and Mol-43 new sulfathiazole derivatives. Based on the results, these compounds shows promising
activity against MDR-TB.
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