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The reaction of sodium thiocyanate with CuCl2·2H2O salt using 1,10-phenanthtroline as a co-ligand led to chloridobis(1,10-phenanthroline)-(thiocyanato) copper(II), [Cu(Phen)2(Cl)(NCS)] (1). The structure of 1 was characterized by single crystal X-ray crystallography, UV-Visible and fluorescence spectroscopy. 1 crystallized in the monoclinic crystal system with space group P21/n and revealed a distorted octahedral coordination geometry. Electronic properties such as HOMO and LUMO energies were derived through DFT calculations. Hirshfeld surface analysis and 2D fingerprint plot was used to analyze the intermolecular interactions within the crystal structure. To develop anti-SARS-CoV-2 and anti-HIV drugs, we performed molecular docking studies for antiviral activity against the main protease (Mpro) of the SARS-CoV-2 (PDB ID: 6LU7 and 7LKD) and HIV-1 protease (PDB ID: 8FUI) viruses. The molecular docking calculations reveal that 1 with the Mpro of SARS-CoV-2 virus and HIV-1 protease virus resulted in calculated binding energies (ΔG) of −7.6, −7.5 and −7.2 kcal/mol with inhibition constant/dissociation constant (Ki/Kd) values of 4.567, 4.432 and 4.632 µM, respectively. The in-vitro antibacterial study was conducted to check the efficacy of 1 against some selected bacteria. Further, the in-silico antiviral efficacy analysis shows the potential of this complex as an antiviral drug. 1 may be used as anti-SARS-CoV-2 and anti-HIV-1 agents. [ABSTRACT FROM AUTHOR]

The aim of this study was to synthesize and examine the molecular docking of a Mo(VI) complex [Mo(dien)O3] (1), {N1-[2-(amino)ethyl]ethane-1,2-diamine}-[tris(oxido)]-molybdenum(VI) as a potential antivirus drug against the SARS-CoV-2, HIV and polio viruses. [Mo(dien)O3] (1) was fully characterized, including single crystal x-ray crystallography. The complex was crystallized in the orthorhombic crystal system with Pbcm space group and has distorted octahedral coordination geometry. DFT calculations have been explored for structure-property relationships. The Hirshfeld surface analysis and 2D fingerprint plots were also performed to investigate intermolecular interactions in the crystal structure. Antibacterial activities of 1 were also studied. In order to have insight into the potential application of 1 as an effective antivirus agent, we have examined the molecular docking of 1 with SARS-CoV-2 Mpro (PDB ID: 7N0I), HIV virus (PDB ID: 6MCF) , Polio virus (PDB ID: 1HXS), and DNA duplex dodecamer (PDB ID: 1BNA). The molecular docking results reveal that 1 with Mpro of SARS-CoV-2, HIV-1 RNA and Polio virus resulted in binding energies (ΔG) of −9.9 kcal/mol, −8.8 kcal/mol and −8.4 kcal/mol with good inhibition constant (Ki) of 6.539 µM, 5.113 µM and 4.237 µM, respectively. Overall, in silico molecular docking predicts potential antivirus effects of 1 against the virus of SARS CoV-2, HIV, and Polio. [ABSTRACT FROM AUTHOR]

In this study, we report the synthesis, characterization and theoretical study of an organic compound namely N-((2,3-dichlorophenyl)(ethoxy)methyl)-2-methoxy-4-nitrobenzenamine (L) as potential drug candidate against SARS-CoV-2 main protease. Structural and Hirshfeld surface analysis was carried out on the organic compound (L). The potential application was also assessed through molecular docking and 3-D visualizations of intermolecular interactions with two very important crucial proteins of SARS-CoV-2 (MPro-7C6U & 7C6S). Molecular docking calculations exhibited high binding energy and inhibition constant of −7.4 kcal/mol and 2.413 µM with SARS-CoV-2 MPro. Besides this, an ADMET prediction was also studied. This study provides an alternative and viable therapeutic agent for SARS-CoV-2 virus. [ABSTRACT FROM AUTHOR]

In the present study, we report synthesis, characterization, structural and theoretical studies of two copper(II) complexes, [Cu(py)2(L1)2] (1) and [Cu(phen)(Ac)2-Cu2(Ac)4]n (2), and a nickel(II) complex, [Ni(bipy)(L)(Ac)] (3), where py = pyridine, L1 = 3,5-dichloro-2-hydroxybenzaldehyde, phen = 1,10-phenanthroline, Ac = acetate ion, bipy = 2,2'-bipyridine and HL = 4-bromo-2-(Z)-(naphthalene-2-ylimino)methyl) phenol. The new complexes were fully characterized using microanalysis, FAB-mas (m/z), FT-IR, UV-Vis and fluorescence spectra, X-band EPR spectroscopy and then by single crystal X-ray diffraction studies. X-ray studies of 1 and 3 revealed distorted octahedral geometries. Complex 2 is a coordination polymer built by an octahedral copper unit Cu(phen)(Ac)2 alternating with paddle wheel species Cu2(Ac)4, located on a crystallographic center of symmetry, where an acetate anion bridges the two crystallographic independent copper ions. The fluorescence intensities and quantum yields of 1 and 2 were found to be more compared to 3. The preliminary tests in the potential application for theoretical biological activities of compounds have also been studied. Furthermore, we also performed quantum chemical calculations to get insights into the structure-property relationships of the synthesized complexes. The quantum chemical calculations were used for theoretical calculations of linear polarizability and third-order nonlinear optical polarizability (γ) for 1, 2 and 3. Besides this, the theoretical calculations, including the analysis of frontier molecular orbitals and electrostatic potential diagrams, are used to highlight the theoretical aspects of metal to ligand charge transfer (MLCT) processes in the studied complexes. [ABSTRACT FROM AUTHOR]

In the present study, we use a dual approach comprising of experimental and computational techniques to report the syntheses, characterizations (1H NMR, 13C NMR, FT-IR, UV–visible spectroscopy and X-ray structure determination) and theoretically evaluated the third order NLO response properties of the new organic compounds; 1-((E)-(2-methoxy-4-nitrophenylimino)methyl)naphthalen-2-ol hydrate (HL1), (E)- N -(ethoxy(2,3-dichlorophenyl)methyl))-2-methoxy-4-nitrobenzenamine(L2) and copper(II) complex [Cu(L3)(py)] of (E)- N '-(3,5-dichloro-2-hydroxybenzylidene)benzohydrazide(H 2 L3). The HL1 and L2 were crystallized in the triclinic system of the space group P-1 with two molecules in the unit cell, whereas complex [Cu(L3)(py)] was crystallized in the monoclinic system in the space groups P2 1 / c with eight molecules in the unit cell. The thermal properties (DSC and TG-DTG analysis) of these compounds were also investigated. State of the art quantum computational methods are performed at molecular and bulk levels to get structure-property relationships from molecule to materials. For HL1, L2 and complex [Cu(L3)(py)], their isotropic (anisotropic) values are found to be 55.46 × 10−24 esu (71.69 × 10−24 esu), 44.67 × 10−24 esu (26.92 × 10−24 esu) and 60.73 × 10−24 esu (69.71 × 10−24 esu), respectively. The differences in isotropic and anisotropic values are 16.23 × 10−24 esu, 17.75 × 10−24 esu and 9.00 × 10−24 esu, respectively. The NLO response properties including third-order polarizability (γ) are calculated using density functional theory (DFT) methods. The calculated γ amplitudes for the synthesized HL1, L2 and complex [Cu(L3)(py)] are found to be 801.54 × 10−36, 77.81 × 10−36 and 311.17 × 10−36 esu, respectively. These γ amplitudes of HL1, L2 and complex [Cu(L3)(py)] are about 44, 4 and 17 times larger than that of standard para -nitroaniline (PNA, a prototype NLO molecule), respectively, which show the potential of these compounds as efficient NLO materials. Their electronic parameters and NLO properties were also evaluated using TD-DFT calculations. The HL1, L2 and complex [Cu(L3)(py)] showed maximum absorptions with oscillator strengths of 0.749, 0.393 and 0.368 at 2.751 3.476 and 3.214 eV, respectively. Image 1 • Syntheses and characterizations of new organic compounds and Cu(II) complex. • The electronic structures were studied by X-ray crystallography. • The DFT calculations showed the good NLO response properties. • The FMOs and MEPs were used to reveal structure-property relationship. • NMR, FT-IR and UV–Vis spectral analysis were carried out. [ABSTRACT FROM AUTHOR]

In the present investigation, we report the synthesis and characterization of three novel nickel(II) [Ni(L)2] (1) and copper(II) [Cu(L)2] (2a) and [Cu(L)2] (2b) complexes, which are made through the coordination of (E)-1-(2-methoxybenzylidine)-4-phenylethiosemicarbazone (HL) as bidentate N,S-ligand. Several modern techniques including experimental electronic and fluorescence spectroscopy, single-crystal X-ray crystallography, molecular docking and BSA-binding are used to characterize the isolated coordination compounds. X-ray crystallography, FT-IR and UV–visible spectra agree with the observed crystal structures. The crystallographic and spectroscopic studies confirmed that these complexes display four-coordinate square-planar trans-[MN2S2] coordination geometry, whose central metal(II) atom lies on the center of symmetry. Complexes 1 and 2a crystallized in the orthorhombic system of the space group Pbca whereas 2b crystallized in the monoclinic system of P21/c. The binding affinity of complexes towards bovine serum albumin (BSA) was determined by UV–visible and fluorescence spectrophotometric methods. The cytotoxic/antiproliferative potential of the synthesized compounds on human cell lines was also investigated by MTT assay. [ABSTRACT FROM AUTHOR]

Three phenoxy-bridged copper(II) complexes, viz. [Cu 3 (L1) 3 (µ 3 -OH)](ClO 4) 2 (1), [Cu(L2)(MeOH)(OMe)] 2 (2) and [Cu(sal)(bipy)(ClO 4)] 2 (3) were synthesized via in-situ reaction and systematically charcterized. The magnetic susceptibility analysis and theoretical studies were also explored. [Display omitted] • Three phenoxy-bridged copper(II) complexes were synthesized and characterized. • Single crystal X-ray crystallographic determination. • Magnetic and Electrochemical properties were studied. • DFT calculations were performed on the complexes to get a structure–property relationship. • Hirshfeld surface analyses and 2D fingerprint plots have also been explored in the crystal structure of complexes. Three phenoxy-bridged Cu(II) complexes, a trinuclear partial cubane type Cu(II) complex [Cu 3 (L1) 3 (µ 3 -OH)](ClO 4) 2 (1) (where L1H = (E)-2-(((2-aminoethyl)imino)methyl)-5-(diethylamino) phenol) and two dinuclear Cu(II) complexes, [Cu(L2)(MeOH)(OMe)] 2 (2) and [Cu(sal)(bipy)(ClO 4)] 2 (3) (where L2H = (E)-N'-(5-bromo-2-hydroxybenzylidene) benzohydrazide), sal = 5-Bromo salicylaldehyde, bipy = 2,2-Bipyridine) were synthesized via in-situ reaction and have been successfully characterized both experimentally and computationally. In an in-situ reaction, the Schiff base formed (L1H/L2H) behaves as tridentate ligands having ONO donor sites. The structures of Cu(II) complexes (1)-(3) were established by X-ray crystallography. In the trinuclear Cu(II) complex (1), the three phenoxy oxygen atoms of ligand L1 bridge the Cu(II) center ions in µ3-fashion, while in dinuclear Cu(II) complexes (2) and (3), the phenoxy oxygen bridges the Cu(II) center ions in µ2-fashion. The temperature dependence magnetic susceptibility, thermal gravimetric analysis (TGA) and cyclic voltammetry analysis were performed for Cu(II) complexes (1)-(3). Hirshfeld surface analysis and 2D fingerprint plots have also been explored in the crystal structure of complexes. [ABSTRACT FROM AUTHOR]

• Design and synthesis of Schiff base ligand (HL) and its Ni (II) complex [Ni(L 2)] (1) and Cu (II) complex [Cu(L 2)] (2). • Hirshfeld surface analysis and 2D fingerprint plots. • Structural-property relationship. • Molecular docking with SARS-CoV-2 virus (PDB ID: 7BZ5) and HIV-1 virus (PDB ID: 6MQA). • In-silico Swiss-ADME prediction. This paper describes the structure-based design, synthesis and anti-virus effect of two new coordination complexes, a Ni(II) complex [Ni(L) 2 ] (1) and a Cu(II) complex [Cu(L) 2 ] (2) of (E)-N-phenyl-2-(thiophen-2-ylmethylene) hydrazine-1-carbothioamide(HL). The synthesized ligand was coordinated to metal ions through the bidentate-N, S donor atoms. The newly synthesized complexes were characterized by various spectroscopic and physiochemical methods, powdered XRD analysis and also X-ray crystallography study. Ni(II) complex [Ni(L) 2 ](1) crystallize in orthorhombic crystal system with the space group Pbca with four molecules in the unit cell (a = 9.857(3) Å, b = 7.749(2) Å, c = 32.292(10) Å, α = 90°, β = 90°, γ = 90°, Z= 4) and reveals a distorted square planar geometry. A Hirshfeld surface and 2D fingerprint plot has been explored in the crystal structure of Ni(II) complex [Ni(L) 2 ] (1). Energy framework computational analysia has also been explored. DFT based calculations have been performed on the Schiff base and its metal complexes to study the structure-property relationship. Furthermore, the molecular docking studies of the ligand and its metal complexes with SARS-CoV-2 virus (PDB ID: 7BZ5) and HIV-1 virus (PDB ID: 6MQA) are also investigated. The molecular docking calculations of the Ni(II) complex [Ni(L) 2 ] (1) and a Cu(II) complex [Cu(L) 2 ] (2) with SARS-CoV-2 virus revealed that the binding affinities at inhibition binding site of receptor protein are 9.7 kcal/mol and -9.3 kcal/mol, respectively. The molecular docking results showed that the binding affinities of Ni(II) complex (1) and Cu(II) complex (2) against SARS-CoV-2 virus were found comparatively higher than the HIV-1 virus (-8.5 kcal/mol and -8.2 kcal/mol, respectively). As potential drug candidates, Swiss-ADME predictions analyses are also studied and the results are compared with Chloroquine (CQ) and Hydroxychloroquine (HCQ) as anti-SARS-CoV-2 drugs. [Display omitted] [ABSTRACT FROM AUTHOR]

This paper outlines the efficient and eco-friendly synthesis of twenty monocyclic cis -β-lactam derivatives, their spectral analysis, X-ray crystallographic study, computational analysis and antimicrobial activity assay. This is the first time that, 2-methoxy carbonyl DCPN has been used as an activator of acid to generate in situ ketene in synthesis of β-lactams. The synthesis of β-lactam derivatives was completely diastereoselective leading to the formation of cis-stereoisomers exclusively. All these novel cis-β-lactam derivatives were fully characterized by FT-IR, 1H NMR, 13C NMR, HRMS, CHNS and X-ray crystallography study. we use quantum chemical analysis on selected derivatives from both the series to explore their potential optical and nonlinear optical (NLO) properties by calculating their absorption energies and third-order NLO polarizability, respectively. The third-order NLO polarizability values for derivatives 5ad and 5bd (with NO 2 fragments) are found to be as large as 205.05 × 10−36 and 203.88 × 10−36 esu, respectively, which are about 10 times larger than that of p -NA (a prototype NLO molecule). The calculation of frontier molecular orbitals (FMOs) and molecular electrostatic potential (MEPs) maps indicates the intramolecular charge process as origin of larger NLO amplitudes. Additionally, all this novel compound was also evaluated for their antimicrobial activities against certain strains of bacteria and fungi. These derivatives displayed, comparatively good to moderate activity against selected microbial strains. Thus, it is believed that the present newly synthesized monocyclic cis -β-lactam derivatives are multifunctional in nature and prove to be very important in material science and chemistry. Image 1 • Twenty novel monocyclic- cis -β-lactam hybrids have been synthesized. • Reaction proceeds through 100% diastereoselection. • The chemical structure of 5ai and 5bc were confirmed by single crystal X-ray diffraction method. • Calculations of third-order NLO polarizabilities has been performed. • All novel compounds show moderate to good antimicrobial activity. [ABSTRACT FROM AUTHOR]