A novel manganese(II) bisthiocarbohydrazone complex: Crystal structures, Hirshfeld surface analysis, DFT and molecular docking study with SARS-CoV-2

Bis(thio)carbohydrazone Luminogens with AIEE and ACQ Features and Their In Silico Investigations with SARS‐CoV‐2

“…Since the compounds were optimized in the gas phase and not involving hydrogen bonding and other noncovalent intermolecular interactions, the DFT calculated vibrational frequencies are normally higher than that of the experimental solid state IR spectra. [32] …”

“…[ 18 , 22 ] Recently, we have reported that 1,5‐bis(2‐benzoyl pyridine) thiocarbohydrazone and its Mn(II) complex are having better putative binding potentials against SARS‐CoV‐2 main protease. [32] As an extension to that, the binding efficiencies of similar (thio)carbohydrazones H 2 L 3 and H 2 L 5 , H 2 L 4 and H 2 L 6 and the novel luminogens H 4 L 1 and H 4 L 2 are investigated in a comparative manner. The DFT optimized structures of the compounds H 2 L 3 , H 2 L 6 and the CIF file formats of H 2 L 4 and H 2 L 5 were used to identify their binding potentials with SARS‐CoV‐2 main protease (6Y2F).…”

“…Since the compounds were optimized in the gas phase and not involving hydrogen bonding and other noncovalent intermolecular interactions, the DFT calculated vibrational frequencies are normally higher than that of the experimental solid state IR spectra. [32] The solution phase electronic spectra of the proligands H 4 L 1 and H 4 L 2 (0.5 × 10 À 4 M) were recorded as DMF solutions (Figure 3a). The carbohydrazone H 4 L 1 shows bands at 508 (ε = 2200 M À 1 cm À 1 ) and 448 nm (3700 M À 1 cm À 1 ) assigned as n!π* transitions and the bands observed at 345 (ε = 15400 M À 1 cm À 1 ) and 305 nm (ε = 22500 M À 1 cm À 1 ) are attributed to π!π* transitions.…”

“…[ 17 , 31 ] We recently have reported a bisthiocarbohydrazone, a bioactive higher homologue of thiosemicarbazone, and its Mn(II) complex with better binding efficacy compared to CQ and HCQ. [32] Herein, we report two novel luminogens, a bisthiocarbohydrazone and its oxygen analogue biscarbohydrazone. The compounds were characterized by analytical and spectroscopic methods along with the single crystal X‐ray diffraction (SCXRD) of the biscarbohydrazone.…”

Design, synthesis and characterization of novel Ni(II) and Cu(II) complexes as antivirus drug candidates against SARS-CoV-2 and HIV virus

“…The two-dimensional (2D) fingerprint [ 56 , 57 ] plots generated corresponding to the H….H, C….H, C….S, Ni….H, C….N, and S….N for (1) . The H….H intermolecular contact is observed to be most and accounts for 35.4% of total HS for [Ni(L) 2 ] (1) .…”