Synthesis, spectral characterization and DFT calculations of novel Ag(I) π-coordination polymeric complexes based on N-allylmorpholine-4-carbothioamide

Orysyk, S. I.; Borovyk, Polina; Repich, Hlib; Severynovska, Olga V.; Zborovskii, Yu. L.; Mishchenko, Artem; Orysyk, V. V.; Pekhnyo, V. I.; Vovk, M. V.

doi:10.1016/j.molstruc.2020.127866

Cited by 7 publications

(1 citation statement)

References 48 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The indazole moiety bond distances present in our compounds correlate to the bond lengths of similar derivative [33]. The bond lengths in the carbothioamide moiety [N3C18 = 1.345(4)Å; C18S1 = 1.665(3)Å for 4CLPBIC, N3C18 = 1.356(4)Å; C18S1 = 1.650(3)Å for 4BRPBIC, and N3‐C18 = 1.358(4)Å; C18S1 = 1.658(4)Å for 3BRPBIC] are comparable with the similar derivatives described earlier [34]. The selected geometrical parameters of 4CLPBIC, 4BRPBIC, and 3BRPBIC by single‐crystal XRD method are listed in Table S2 in Data S1.…”

Section: Resultssupporting

confidence: 86%

Synthesis, spectral, crystal structure, drug‐likeness, in silico, and in vitro biological screening of halogen [Cl, Br] substituted N‐phenylbenzo[g]indazole derivatives as antimicrobial agents

Murugavel

Jayakumar

Chandrasekaran

et al. 2021

Journal of Heterocyclic Chem

View full text Add to dashboard Cite

The N‐phenylbenzo[g]indazole derivatives, 3‐(4‐chlorophenyl)‐3,3a,4,5‐tetrahydro‐N‐phenylbenzo[g]indazole‐2‐carbothioamide (4CLPBIC), 3‐(4‐bromophenyl)‐3,3a,4,5‐tetrahydro‐N‐phenylbenzo[g]indazole‐2‐carbothioamide (4BRPBIC), and 3‐(3‐bromophenyl)‐3,3a,4,5‐tetrahydro‐N‐phenylbenzo[g]indazole‐2‐carbothioamide (3BRPBIC), were synthesized by the one‐pot green amalgamation of solvent‐free granulating methodology procedure at room temperature. The synthesized crystals were characterized by single‐crystal X‐ray diffraction (SC‐XRD), FT‐IR, FT‐Raman, NMR, and UV–Vis techniques. The molecular geometries from XRD experimental values of synthesized compounds 4CLPBIC, 4BRPBIC, and 3BRPBIC in the ground state are compared theoretically by applying the density functional theory (DFT), a method with the B3LYP/6‐311G(d,p) basis set using Gaussian 09 software. The vibrational assignments of the synthesized compounds were studied based on potential energy distribution (PED) by the VEDA4 program. The scaled DFT/B3LYP/6‐311G(d,p) results show the best agreement with the experimental values. Computational 1H and 13C NMR were acquired by utilizing gauge‐independent atomic orbital (GIAO) procedure, and chemical shift results are in good agreement with the experimental values. A web‐based theoretical investigation was performed to understand the drug‐likeness and ADMET properties of the compounds. Molecular docking studies were carried out against bacterial cholesterol inhibitor block and inhibitor of lanosterol‐14α‐demethylase CYP51 used in the treatment of topical and systemic mycoses in fungal to understand the inhibitory activity of synthesized compounds. The synthesized molecules were also tested for antibacterial and antifungal activities.

show abstract

Section: Resultssupporting

confidence: 86%