The experimentally observed hemi‐directed coordination mode in 1D polymeric Pb2+ ferrocenylcarboxylate system is examined computationally for gaining better insights on the structure of polymeric systems. By considering the different size of the ligands such as methylcarboxylate (model system) and ferrocenylcarboxylates (real system), the coordination mode is systematically explored in the complexes 1–6. As expected due to the possibility of free rotation in the methylcarboxylate systems in solution, it may follow holo‐directed geometrical arrangements but interestingly, it shows only hemi‐directed geometry as observed in the experimental studies on ferrocenylcarboxylate system (N. Palanisami et al. Science of Advanced Materials, 2014, 6, 2364). The present computational studies predict that the lone pair electrons in Pb2+ play the dictating role for formation of hemi‐directed coordination mode in methylcarboxylates as well as in ferrocenylcarboxylates. The directionality of the lone pair electrons makes the remarkable differences in the structural arrangements. Notable difference observed is that the methylcarboxylate shows the linear fashion of hemi‐directed coordination whereas ferrocenylcarboxylate shows the zig‐zag fashion of hemi‐directed coordination. The quantitative and qualitative characteristics of lone pair electrons in reported systems are assessed through NBO analysis thus it shows the s‐LP character occupancy in each case varies from 96% to 93% which is the strong evidence for the availability of lone pair electrons in Pb2+ carboxylate systems. Further, frontier molecular orbital analysis, vibrational modes and hydrogen bonding pattern are explored in the complexes 1–6.
Mutations in homodimeric isocitrate dehydrogenase (IDH) enzymes at specific arginine residues result in the abnormal activity to overproduce D-2 hydroxyglutarate (D-2HG), which is often projected as solid oncometabolite in cancers and other disorders. As a result, depicting the potential inhibitor for D-2HG formation in mutant IDH enzymes is a challenging task in cancer research. The mutation in the cytosolic IDH1 enzyme at R132H, especially, may be associated with higher frequency of all types of cancers. So, the present work specifically focuses on the design and screening of allosteric site binders to the cytosolic mutant IDH1 enzyme. The 62 reported drug molecules were screened along with biological activity to identify the small molecular inhibitors using computer-aided drug design strategies. The designed molecules proposed in this work show better binding affinity, biological activity, bioavailability, and potency toward the inhibition of D-2HG formation compare to the reported drugs in the in silico approach.
Following mechanical milling, the condensation reaction of the corresponding heterocyclic aldehydes with Isoniazid yields the Schiff base (E)‐N′‐((1H‐pyrrol‐2‐yl) methylene)isonicotinohydrazide (S1) and (E)‐N′‐(Thiophen‐2‐ylmethylene)isonicotinohydrazide (S2) supported heterocyclic derivatives. The structures of the Schiff bases, S1 and S2 were confirmed by 1H NMR, 13C NMR and IR spectroscopy. Copper ions (Cu2+) were trapped by S1 in DMSO to form the yellow‐coloured complex Cu‐(E)‐N′‐((1H‐pyrrol‐2‐yl)methylene) isonicotinohydrazide (Cu2++S1) with high sensitivity and selectivity. But the same ligand S1 could not be able to capture other metal ions tested for this work (namely, Co2+, Ni2+, Zn2+, Mn2+, Hg2+, Cd2+, Pb2+, Fe2+, and Fe3+) in DMSO. UV‐visible spectroscopic results confirmed the complex formation (Cu2++S1) with copper ions, but not with the other ions. Analysis of non‐covalent interactions (NCI) of ligand S1 with Ni2+, Cu2+ and Zn2+ in DMSO were investigated by density functional theory (DFT). NCI analysis of S1 by Cu2+ ions in DMSO was in good agreement with the experimental results. S2 did not react with any metal ions used in this study to form a complex in DMSO and the same was confirmed by UV‐Visible spectra. Reasonably good antibacterial activity was observed with S1, S2, Cu2++S1 compared to amoxicillin against Gram‐negative bacteria (K. pneumoniae, E. coli), Gram‐positive bacteria (S. aureus, S. pneumoniae), and fungal strain (C. albicans).
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