An unprecedented global challenge, emerging trends and innovations in the fight against COVID-19: A comprehensive review.

Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is a highly contagious and dangerous virus that caused the global COVID-19 pandemic in early 2020. It primarily affects the respiratory system, leading to severe illness and high rates of mortality worldwide. The virus enters the body by binding to a receptor called ACE2, which is present in specific cells of the lungs known as type 2 alveolar epithelial cells. Numerous studies have investigated the consequences of SARS-CoV-2 infection, revealing various impacts on the body. This review provides an overview of SARS-CoV-2, including its structure and how it infects cells. It also examines the different variants of concern, such as Alpha, Beta, Gamma, Delta, and the more recent Omicron variant, discussing their characteristics and the level of damage they cause. The usage of drugs to treat COVID-19 is another aspect that has been covered and compares the effectiveness and use of antiviral drugs in the treatment and its potential benefits in COVID-19 treatment. Furthermore, this review explores the consequences and abnormalities associated with SARS-CoV-2 infection, including its impact on various organs and systems in the body. And also discussing the different COVID-19 vaccines available and their effectiveness in preventing infection and reducing the severity of illness. The current review ensures the recent update of the COVID research with expert's knowledge, collection of numerous data from reliable sources and methodologies as well as update of findings based on reviews. This review also provided clear contextual explanations to aid the interpretation and application of the results. The main motto and limitation of this manuscript are to address the computational methods of drug discovery against the rapidly evolving SARS-CoV-2 virus, which has been discussed. Additionally, current computational approaches which are cost effective and can able to predict the therapeutic agents for the treatment against the virus have also been discussed.

3-Nitro-phenol-1,3,5-triazine-2,4,6-tri-amine (2/1).

The asymmetric unit of the title compound, C3H6N6·2C6H5NO3, contains one melamine and two 3-nitro-phenol mol-ecules. The mean planes of the 3-nitro-phenol mol-ecules are almost orthogonal to the plane of melamine, making dihedral angles of 82.77 (4) and 88.36 (5)°. In the crystal, mol-ecules are linked via O-H⋯N, N-H⋯N and N-H⋯O hydrogen bonds, forming a three-dimensional network. The crystal also features weak C-H⋯π and π-π inter-actions [centroid-centroid distance = 3.9823 (9) Å].

2,4,6-Tri-amino-1,3,5-triazin-1-ium 3-(prop-2-eno-yloxy)propano-ate acrylic acid monosolvate monohydrate.

The asymmetric unit of the title salt, C3H7N6 (+)·C6H7O4 (-)·C3H4O2·H2O, contains a 2,4,6-tri-amino-1,3,5-triazin-1-ium cation, a 3-(prop-2-eno-yloxy)propano-ate anion and acrylic acid and water solvent mol-ecules in a 1:1:1:1 ratio and with each species in a general position. In the crystal, the components are linked into a supra-molecular layer in the bc plane via a combination of O-H⋯O, N-H⋯N and N-H⋯O hydrogen bonding. The crystal studied was a non-merohedral twin, the minor component contribution being approximately 26%.

Quantum computational investigation into structural, spectroscopic, topological and electronic properties of L-histidinium-L-tartrate hemihydrate: Nonlinear optical organic single crystal.

For the first time, a systematic investigation of optimization in the geometrical, vibrational, natural bonding orbital (NBO), electronic, linear and nonlinear optical properties, and Hirshfeld surface analysis for the L-histidinium-l-tartrate hemihydrate (HT) crystal is reported by employing the density functional theory (DFT). The geometrical parameters and vibrational frequencies obtained from the B3LYP/6-311++G(d,p) level of theory are in good agreement with the experimental values. The presence of strong hydrogen bonding interactions in the molecule causes an intense absorption peak in the infrared spectrum below 2000 cm-1. Quantum Theory of Atoms in Molecules (QTAIM) has been used to evaluate the topology of the electron density of a particular molecule to identify the critical points of the system using Multiwfn 3.8. These studies included ELF, LOL, and RDG studies. A time-dependent DFT approach is employed to obtain the excitation energies, oscillator strengths, and UV-Vis spectra for different solvents, such as methanol, ethanol, and water. The NBO analysis of the chosen compound, HT, is performed in terms of atom hybridization and electronic structure. The HOMO-LUMO energies and other associated electronic parameters are also computed. The nucleophilic sites are identified from MEP and Fukui functions analysis. The electrostatic potential and total density of states spectra of HT are discussed in detail. The theoretically obtained polarizability and first order hyperpolarizability values confirm that the grown material HT has NLO efficiency 15.771 times that of urea, and is proposed to be an exceptional nonlinear optical material. In addition, Hirshfeld surface analysis is performed to determine the inter-and intramolecular interactions in the title compound.

Spectroscopic, Biological, and Topological Insights on Lemonol as a Potential Anticancer Agent.

A monoterpene alcohol known as lemonol was investigated experimentally as well as theoretically in order to gain insights into its geometrical structure, vibrational frequencies, solvent effects on electronic properties, molecular electrostatic potential, Mulliken atomic charge distribution, natural bond orbital, and Nonlinear Optical properties. The frontier molecular orbital energy gap values of 5.9084 eV (gas), 5.9261 eV (ethanol), 5.9185 eV (chloroform), 5.9253 eV (acetone), and 5.9176 eV (diethyl ether) were predicted, and it shows the kinetic stability and chemical reactivity of lemonol. Topological studies were conducted using Multiwfn software to understand the binding sites and weak interactions in lemonol. The antiproliferative effect of lemonol against the breast cancer cell line Michigan Cancer Foundation (MCF-7) was determined by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assay, while nuclear damage, condensation, and reactive oxygen species generation were identified using acridine orange/ethidium bromide, propidium iodide, and dichlorodihydrofluorescein diacetate staining. The theoretical and experimental findings are highly correlated, confirming the structure, and the results of in vitro studies suggest that lemonol acts as a potent inhibitor against the human breast cancer cell line MCF-7, highlighting its strong antiproliferative activity.

4-Nitro-phenol-2,4,6-triamino-1,3,5-triazine-water (2/1/1).

In the title adduct, 2C(6)H(5)NO(3)·C(3)H(6)N(6)·H(2)O, the melamine and the two independent nitrophenol molecules are essentially planar, with maximum deviations of 0.0294 (10), 0.0706 (12) and 0.0742 (12) Å, respectively. In the crystal, N-H⋯N, O-H⋯N, N-H⋯O and O-H⋯O hydrogen bonds link the components into a three-dimensional network. In addition, weak π-π inter-actions [centroid-centroid distances = 3.728 (3) and 3.749 (3) Å] are observed.

DFT, hirshfeld and molecular docking studies of a hybrid compound - 2,4-Diamino-6-methyl-1,3,5-triazin-1-ium hydrogen oxalate as a promising anti -breast cancer agent.

The six-membered heterocyclic ring - 1,3,5-triazine and its derivatives have garnered a lot of attention because they're good bioactive herbicides, cancer agents, and other things. One such triazine derivative, 2,4-diamino-6-methyl-1,3,5-triazin-1-ium hydrogen oxalate (DMTHO), was produced in this work, and the structure was optimised using density functional theory's B3LYP functional and the basis set 6-31++G (d,p). Additionally, the chemical underwent in-depth research using molecular docking analysis, Hirshfeld, and density functional theory. The electron densities distribution in the atoms is provided by natural orbital analysis, which also characterises the chemical bonding and reaction behaviour of the compound. The calculated HOMO and LUMO energies indicate that charge transfer occurs inside the molecule. Chemical reactivity traits including HOMO-LUMO energy gaps, softness, total energy, chemical hardness, electronic chemical potential, and electrophilicity of bioactive substances have all been subjected to analytical investigation. Total dipole moment (µ) and first-order hyperpolarizability (ß) measurements for the investigated chemical indicate that DMTHO may exhibit microscopic nonlinear optical (NLO) behaviour with nonzero values. A quantitative description about intermolecular interactions in the produced crystal is provided by the Hirshfeld surface analysis. Further docking studies of the compound have been performed and the results reveals that the compound inhibit the breast cancer related protein - casein kinase (CK2) - and the possibility of developing as a potential anti breast cancer lead.

The theoretical and experimental vibrational studies of thiourea and silver nitrate (2:1) complex.

The theoretical and experimental vibrational studies for poly thiourea silver nitrate (2:1) complex using DFT method are performed on the basis of experimental data. During the geometry optimization process one equilibrium structure was found. The Mulliken charges, harmonic vibrational frequencies, Infrared and Raman intensities were calculated on the basis of quantum chemical density functional calculations using firefly (PC GAMESS) Version 7.1G. The clear - cut assignments of observed bands are performed on the basis of potential energy distribution (PED) analysis. Highest Occupied Molecular Orbital (HOMO) and the Lowest Occupied Molecular Orbital (LUMO) are obtained and graphically illustrated with minimum energy. The energy difference between HOMO and LUMO is analyzed. The other molecular properties like molecular electrostatic potential, Mulliken charges and thermodynamic properties of the title compound have also been calculated.

Synthesis, characterization and theoretical studies of 5-(benzylthio)-1-cylopentyl-1H-tetrazole.

In this study, 5-(benzylthio)-1-cylopentyl-1H-tetrazole (5B1C1HT) have been synthesized. Boiling points of the obtained compound have been determined and it has been characterized by FT-IR, (1)H NMR, (13)C-APT and LC-MS spectroscopy techniques. The FT-IR, (1)H NMR and (13)C-APT spectral measurements of the 5B1C1HT compound and complete assignment of the vibrational bands observed in spectra has been discussed. The spectra were interpreted with the aid of normal coordinate analysis following full structure optimization and force field calculations based on Density Functional Theory (DFT) at 6-311++G(**), cc-pVDZ and cc-pVTZ basis sets. The optimized geometry with 6-311++G(**) basis sets were used to determine the total energy distribution, harmonic vibrational frequencies, IR intensities.

Structural and vibrational spectroscopic studies on charge transfer and ionic hydrogen bonding interactions of melaminium benzoate dihydrate.

Single crystals of melaminium benzoate dihydrate (MBDH) have been grown from aqueous solution by the slow solvent evaporation method at room temperature. Crystalline nature of the grown crystal has been confirmed by X-ray powder diffraction studies. The optimized geometry, frequency and intensity of the vibrational bands of MBDH were obtained by the Hartree-Fock and density functional theory using B3LYP/cam-B3LYP with 6-311++G(d,p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with the experimental FT-IR and FT-Raman spectral values. The obtained vibrational wavenumbers and optimized geometric parameters are found to be in good agreement with the experimental data. UV-Visible spectrum was recorded in the region 200-400 nm and the electronic properties, HOMO-LUMO energies and other related electronic parameters are calculated. The isotropic chemical shifts computed by (1)H and (13)C NMR analysis also show good agreement with experimental observation. Natural bond orbital (NBO) analysis has been performed on MBDH compound to analyze the stability of the molecule arising from hyperconjugative interactions and charge delocalization. Molecular electrostatic potential surface (MEP) has also been performed by DFT/cam-B3LYP method with 6-311++G(d,p) basis set. Differential scanning calorimetric measurements performed on the powder sample indicate the phase transition point approximately at 368 and 358K for heating and cooling, respectively.

Vibrational, DFT, thermal and dielectric studies on 3-nitrophenol-1,3,5-triazine-2,4,6-triamine (2/1).

A new organic-organic salt, 3-nitrophenol-1,3,5-triazine-2,4,6-triamine (2/1) (3-NPM) has been synthesized by slow evaporation technique at room temperature. Single crystal X-ray diffraction analysis reveals that 3-NPM crystallizes in orthorhombic system with centrosymmetric space group Pbca and the lattice parameters are a=15.5150(6) Å, b=12.9137(6) Å, c=17.8323(6) Å, α=ß=γ=90° and V=3572.8(2)(Å)(3). The geometry, fundamental vibrational frequencies are interpreted with the aid of structure optimization and normal coordinate force field calculations based on density functional theory (DFT) B3LYP/6-311G(d,p) method. IR and Raman spectra of 3-NPM have been recorded and analyzed. The complete vibrational assignments are made on the basis of potential energy distribution (PED). The electric dipole moment, polarizability and the first order hyperpolarizability values of the 3-NPM have been calculated. (1)H and (13)C NMR chemical shifts are calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP method with 6-311G (d,p) basis set. Moreover, molecular electrostatic potential (MEP) and thermodynamic properties are performed. Mulliken and Natural charges of the title molecule are also calculated and interpreted. Thermal decomposition behavior of 3-NPM has been studied by means of thermogravimetric analysis. The dielectric measurements on the powdered sample have been carried out and the variation of dielectric constant and dielectric loss at different frequencies of the applied field has been studied and the results are discussed in detail.

Structure, crystal growth, optical and mechanical studies of poly bis (thiourea) silver (I) nitrate single crystal: a new semi organic NLO material.

A new semi organic non linear optical polymeric crystal, bis (thiourea) silver (I) nitrate (TuAgN) with dimension 8×7×1.5 mm(3) has been successfully grown from aqueous solution by slow evaporation solution technique. Single crystal X-ray diffraction study reveals that the crystal belongs to orthorhombic system with non centrosymmetric space group C2221. The crystalline perfection of the crystal was analyzed by high resolution X-ray diffraction (HRXRD) rocking curve measurements. Functional groups present in the crystal were analyzed qualitatively by infrared and Confocal Raman spectral analysis. Effects due to coordination of thiourea with metal ions were also discussed. Optical absorption study on TuAgN crystal shows the minimum absorption in the entire UV-Vis region and the lower cut off wavelength of TuAgN is found to be 318 nm. Thermal analysis shows that the material is thermally stable up to 180°C. The mechanical strength and its parameters of the grown crystal were estimated by Vicker's microhardness test. The second harmonic generation (SHG) efficiency of the crystal was measured by Kurtz's powder technique infers that the crystal has nonlinear optical (NLO) efficiency 0.85 times that of KDP.

Structure and vibrational spectra of melaminium bis(trifluoroacetate) trihydrate: FT-IR, FT-Raman and quantum chemical calculations.

Melaminium bis(trifluoroacetate) trihydrate (MTFA), an organic material has been synthesized and single crystals of MTFA have been grown by the slow solvent evaporation method at room temperature. X-ray powder diffraction analysis confirms that MTFA crystal belongs to the monoclinic system with space group P2/c. The molecular geometry, vibrational frequencies and intensity of the vibrational bands have been interpreted with the aid of structure optimization based on density functional theory (DFT) B3LYP method with 6-311G(d,p) and 6-311++G(d,p) basis sets. The X-ray diffraction data have been compared with the data of optimized molecular structure. The theoretical results show that the crystal structure can be reproduced by optimized geometry and the vibrational frequencies show good agreement with the experimental values. The nuclear magnetic resonance (NMR) chemical shift of the molecule has been calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. HOMO-LUMO, and other related molecular and electronic properties are calculated. The Mulliken and NBO charges have also been calculated and interpreted.

FT-IR, FT-Raman spectra and DFT calculations of melaminium perchlorate monohydrate.

Melaminium perchlorate monohydrate (MPM), an organic material has been synthesized by slow solvent evaporation method at room temperature. Powder X-ray diffraction analysis confirms that MPM crystal belongs to triclinic system with space group P-1. FTIR and FT Raman spectra are recorded at room temperature. Functional group assignment has been made for the melaminium cations and perchlorate anions. Vibrational spectra have also been discussed on the basis of quantum chemical density functional theory (DFT) calculations using Firefly (PC GAMESS) version 7.1 G. Vibrational frequencies are calculated and scaled values are compared with experimental values. The assignment of the bands has been made on the basis of the calculated PED. The Mulliken charges, HOMO-LUMO orbital energies are analyzed directly from Firefly program log files and graphically illustrated. HOMO-LUMO energy gap and other related molecular properties are also calculated. The theoretically constructed FT-IR and FT-Raman spectra of MPM coincide with the experimental one. The chemical structure of the compound has been established by (1)H and (13)C NMR spectra. No detectable signal was observed during powder test for second harmonic generation.

Growth and characterization of Melaminium bis (trichloroacetate) dihydrate.

Single crystals of melaminium bis (trichloroacetate) dihydrate have been grown successfully by slow evaporation solution growth technique at room temperature. Single crystal X-ray diffraction analysis reveals that the compound crystallizes in monoclinic system with non -centrosymmetric space group C2 with lattice parameters a=17.70 Å, b=8.44 Å, c=6.09 Å, α=90°, ß=100.24°, γ=90° and V=900 (Å)3. The UV-Vis transmittance spectrum shows that the crystal has a good optical transmittance in the entire visible region with lower cutoff wavelength of 351 nm. The vibrational frequencies of various functional groups present in the crystal have been derived from FI-IR, FT-Raman and Confocal Raman analyses. The chemical structure of the compound was established by 1H and 13C NMR spectrum. TGA-DTA analysis reveals that the materials have good thermal stability and the melting point of the crystal is found to be 195°C. The dielectric response of the crystals was studied in the frequency range 50 Hz to 5 MHz at different temperatures and the results are discussed. Etching studies show the growth pattern of the crystals. The second harmonic generation efficiency was measured in comparison with KDP by employing powder Kurtz method.