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A mini survey was employed in the search of herbs and spices which people believe could prevent them from contracting COVID-19. Phytochemicals which have been earlier implicated for the bioactivity of the afore-mentioned herbs and spices were identified through literature search. The phytochemicals were then subjected to pharmacore modelling, molecular docking and molecular dynamics simulation in order to identify phytochemicals that could serve as inhibitors of 3-Chymotryprin-like protease and RNA dependent-RNA polymerase of SARS-CoV-2. The drug-likeness and toxicity profile of the phytochemicals were afterwards predicted via ADMET studies. The mini survey showed ginger, garlic, bitter cola, as the lead-herbs which could find application in anti- COVID-19 therapy. Literature search revealed 27 phytochemicals were implicated for bioactivity of these herbs. Of these 27 phytoconstituents that were docked with 3-chymotrypsin-like protease and RNA dependent-RNA polymerase, the constituents of bitter cola had lower docking scores than other phytochemicals. MD simulation results showed that Garcinia biflavonoid I displayed less comformational changes and the better binding free energy. Also, the garcinia biflavonoids had relatively safe ADMET predictions. Hence, Garcinia biflavonoids and some other constituents of bitter cola could be further modified so as to obtain safe pharmaceutical intervention for the COVID-19 challenge.Communicated by Ramaswamy H. Sarma.

The solution of the radial Schrödinger equation for the modified shifted Morse potential model is obtained using an approximate supersymmetric approach. The two different formulae for the computation of the centrifugal distortion constant are clearly examined to deduce the formula that gives the result that perfectly aligns with the experimental data. Numerical values for different molecules are computed for the two different values of the centrifugal distortion constant (dissociation energy) obtained from two different equations. The ground state energy spectra for different molecules are obtained using Herzberg's energy level equation as a standard for some molecules. The results of the modified shifted Morse potential are compared with the results from Herzberg's energy level equation and the experimental data. Our study reveals that the results for one of the two centrifugal distortion constants are closer to the standard results and the experimental data in all the molecules studied., Competing Interests: The authors declare no competing interests., (© 2023 The Authors. Published by Elsevier Ltd.)

A shifted Morse potential model is modified to fit the study of the vibrational energies of some molecules. Using a traditional technique/methodology, the vibrational energy and the un-normalized radial wave functions were calculated for the modified shifted Morse potential model. The condition that fits the modified potential for molecular description were deduced together with the expression for the screening parameter. The vibrational energies of SiC, NbO, CP, PH, SiF, NH and Cs 2 molecules were computed by inserting their respective spectroscopic constants into the calculated energy equation. It was shown that the calculated results for all the molecules agreement perfectly with the experimental RKR values. The present potential performs better than Improved Morse and Morse potentials for cesium dimer. Finally, the real Morse potential model was obtained as a special case of the modified shifted potential., (© 2022. The Author(s).)

Background: Data available support that ninety percent of male infertility cases are due to low sperm counts. There is a scarcity of data on the medicinal effects of cannabis on fertility. This study evaluated testicular function and sperm quality modulation with cannabis in rats., Methodology: Twenty-five male Wistar rats were randomly grouped into five: A, B, C, and D, each group have 5 rats. A (control): 0.2 ml 2% DMSO, B (vitamin C): 90 mg/kg body weight, C, D, and E were administered: 5 mg/kg, 10 mg/kg and 20 mg/kg body weight of ethanolic leaf extract of cannabis (ELEC) respectively. The rats were sacrificed 24 h after the last day of the 60 day oral administrations. Flavonoids were the predominant phytochemical present in the extract while quercetin, kemferol, silyman and gallic acid were identified., Results: The results showed a significant improvement (p < 0.05) in sperm quality and a significant increase in the concentrations of follicle-stimulating hormone, luteinizing hormone, triglycerides, cholesterol, and total protein determination compared to the normal control. Similarly, there was a significant increase (p < 0.05) in the activities of acid phosphatase, alkaline phosphatase, and superoxide dismutase compared to the normal control. RAC-alpha serine/threonine-protein kinase (AKT1)-silymarin complexes (-8.30 kcal/mol) and androgen receptor (AR)-quercetin complexes (9.20 kcal/mol) had the highest affinity., Conclusion: The antioxidant effects of the flavonoids in the ethanolic extract of cannabis may have protected testicular and sperm cells from oxidative damage. Biochemical processes and histopathological morphology were preserved by cannabis. The docking prediction suggests that the bioactive principle of cannabis may activate the androgenic receptors. The androgenic receptor modulation may be attributed to silymarin and quercetin., (© 2022. The Author(s).)

Novel 1,1-diaryl vinyl-sulfones analogues of combretastatin CA-4 were synthesized via Suzuki-Miyaura coupling method and screened for in-vitro antiproliferative activity against four human cancer cell lines: MDA-MB 231(breast cancer), HeLa (cervical cancer), A549 (lung cancer), and IMR-32 (neuroblast cancer), along with a normal cell line HEK-293 (human embryonic kidney cell) by employing 3-[4,5-dimethylthiazol-2-yl]-2,5-diphenyltetrazolium bromide (MTT) assay. The compounds synthesised had better cytotoxicity against the A549 and IMR-32 cell lines compared to HeLa and MDA-MB-231 cell lines. The synthesized compounds also showed significant activity on MDA-MB-231 cancer cell line with IC 50 of 9.85-23.94 µM, and on HeLa cancer cell line with IC 50 of 8.39-11.70 µM relative to doxorubicin having IC 50 values 0.89 and 1.68 µM respectively for MDA-MB-231 and HeLa cell lines. All the synthesized compounds were not toxic to the growth of normal cells, HEK-293. They appear to have a higher binding affinity for the target protein, tubulin, PDB ID = 5LYJ (beta chain), relative to the reference compounds, CA4 (- 7.1 kcal/mol) and doxorubicin (- 7.2 kcal/mol) except for 4E, 4M, 4N and 4O. The high binding affinity for beta-tubulin did not translate into enhanced cytotoxicity but the compounds (4G, 4I, 4J, 4M, 4N, and 4R, all having halogen substituents) that have a higher cell permeability (as predicted in-silico) demonstrated an optimum cytotoxicity against the tested cell lines in an almost uniform manner for all tested cell lines. The in-silico study provided insight into the role that cell permeability plays in enhancing the cytotoxicity of this class of compounds and as potential antiproliferative agents., (© 2022. The Author(s).)

Aims: Plant extracts have long been used for the ethnomedical treatment of diabetes, microbial infections and as a source of antioxidant. This study was aimed at investigating the antidiabetic, antioxidant, and antimicrobial activities of the n-hexane and ethyl acetate extract of Tephrosia bracteolata leaves (TBL) as associated with the ethnobotanical knowledge of the local people of Nigeria., Main Methods: The phytochemical composition of the n-hexane and ethyl acetate extract of the leaves of T. bracteolata were determined following standard procedures in literature, and it's in vitro inhibitory activities against α-glucosidase enzyme. 2,2'-azino-bis (3-ethylbenzothiazoline-6-sulphonic acid) (ABTS .+ ) and 1,1-diphenyl-2-picrylhydrazyl (DPPH + ) antioxidant activities were also examined. Well diffusion method was employed in evaluating the antimicrobial property of the extracts., Key Findings: The ethyl acetate extract of T. bracteolata leaves had the greatest inhibitory effect on α-glucosidase, followed by the n-hexane with IC 50 43.95 μg/ml and IC 50 ˃50 μg/ml respectively. The ethyl acetate also exhibited significant DPPH + and ABTS .+ antioxidant activity with IC 50 of 24.96 μg/ml and 6.48 μg/ml as compared to Ascorbic acid and Trolox (12.24 μg/ml and 5.91 μg/ml) respectively. The zones of inhibition of the ethyl acetate extract of T. bracteolata leaves ranges from 10 - 25 mm at a concentration of 6.25-200 mg/ml, and it showed a greater antibacterial activity than the n-hexane extract, having a zone of inhibition from 10 - 20 mm at concentration of 12.5-200 mg/ml when compared to the standard Gentamycin. Similarly, the ethyl acetate extract of T. bracteolata showed a better anti fungi activity at concentration range 12.5-200 mg/ml than the n-hexane extract at concentration range of 25-200 mg/ml with reference to Tioconazole. These results indicated for the first time that the ethyl acetate extract of T. bracteolata leaves extracts exerted potent inhibitory effects against α-glucosidase, actively scavenge DPPH + and ABTS .+ free radicals and successfully inhibits the proliferation of Gram positive and Gram negative microorganism., Significance: TBL is an important source of antidiabetic, antimicrobial and antioxidant agent.

In the title compound, [Re(C6H5N)3(CO)3]BF4, the Re(I) ion is six-coordinated by three pyridine N atoms and three carbonyl C atoms. In each case, the carbonyl C atom lies trans to a pyridine N atom. In the crystal, the ions are linked via C-H⋯F hydrogen bonds and C-H⋯π inter-actions, forming a three-dimensional framework. The F atoms of the BF4 anion are disordered over two positions and gave a final refined occupancy ratio of 0.705 (11):0.295 (11).

In the title compound, C(22)H(18)N(2)O, the phenyl and tolyl rings make dihedral angles of 84.71 (7) and 65.11 (6)°, respectively, with the isatin group. The aromatic rings make a dihedral angle of 60.90 (8)°. The imino C=N double bond, exists in an E conformation. In the crystal, mol-ecules are linked by weak π-π stacking inter-actions [centroid-centroid distance = 3.6598 (13) Å].