Synthesis, X-ray crystal structure, Hirshfeld surface analysis, and molecular docking studies of DMSO/H2O solvate of 5-chlorospiro[indoline-3,7'-pyrano[3,2-c:5,6-c']dichromene]-2,6',8'-trione

The title compound, 5-chlorospiro[indoline-3,7'-pyrano[3,2-c:5,6-c']dichromene]-2,6',8'-trione was synthesized via one-pot pseudo three-component reaction between one equivalent of 5-chloroisatin and two equivalents of 4-hydroxycoumarin using mandelic acid as catalyst in aqueous ethanol at 110 °C. The synthesized compound was characterized by FT-IR, 1H NMR, and HRMS techniques. Single crystals were grown for crystal structure determination by using single X-ray crystallography technique. It was found that the crystals are triclinic with space group P-1 and Z = 1. The crystal structure was solved by direct method and refined by full-matrix least-squares procedures to a final R-value of 0.0688 for 6738 observed reflections. The crystal structure was stabilized by elaborate system of O-H···O, N-H···O, and C-H···O interactions with the formation of supramolecular structures. 3D Hirshfeld surfaces and allied 2D fingerprint plots were analyzed for molecular interactions. Molecular docking studies have been performed to get insights into the inhibition property of this molecule for Human topoisomerase IIα.

Atom based 3D QSAR and Fingerprint based 2D QSAR of Novel Molecules as MmpL3 receptor inhibitors for Mycobacterium tuberculosis

Tuberculosis is one of the leading cause of increase in mortality rate in today’s health care scenario. Due to increase frequency of drug resistant TB it is prudent to find new targets and promising targets for anti-tubercular activity. MmpL3 (Mycobacterial Membrane Protein Large 3) is one of the most effective and promiscuous targets for development of new drug for anti-tubercular therapy due to its cross resistance inhibition property. In this study we have presented atom based 3D QSAR and finger print based 2D QSAR models to study different structural and functional groups of Adamantyl urea derivatives and their action in MmpL3 inhibitory activity which will provide us the insight for designing better and far more effective anti TB drugs.

Photoconductive and Antimicrobial Properties of Psidium guajava Leaf Extract Mediated Green Synthesized SnS2–CdO and SnS2–NiO Nanocomposites

This paper reports the photoconductive and antimicrobial properties of SnS2–CdO and SnS2-NiO nanocomposites green synthesized using Psidium guajava leaf extract. X-ray diffraction studies reveal that the SnS2–CdO nanocomposite exhibits hexagonal SnS2 and cubic CdO diffraction peaks; whereas the SnS2–NiO nanocomposite exhibits hexagonal SnS2 and cubic NiO diffraction peaks. SEM image of the bio-synthesized SnS2–CdO nanocomposite confirmed nanoneedles with grains being well distributed. Regular shaped grains with decreased sizes were observed for the SnS2–NiO nanocomposite. Nanosized grains were observed from the TEM images. The existence of elements Sn, S, Cd, O in SnS2–CdO nanocomposite; Sn, S, Ni, O in SnS2–NiO nanocomposite was confirmed from the EDX and XPS spectra. Increased photosensitivity value was realized for the SnS2–CdO nanocomposite. Both the composites showed good fungal inhibition property against Aspergillus terreus fungi not only by the physical, chemical and biological processes but also owing to phyto-constituents in the leaf extract.

A new application of mTOR inhibitor drugs as potential therapeutic agents for COVID-19

Since December 2019, the COVID-19 emerging pandemic caused by SARS-CoV-2 has resulted in one of the most important global health threats. Concerning the absence of an approved effective vaccine or drug for the treatment and outcome improvement of COVID-19 patients, and the role of SARS-CoV-2 in activation of mammalian target of rapamycin (mTOR) pathway, we decided to review the previous data regarding the therapeutic effect of mTOR inhibitor drugs in COVID-19 patients. We searched the scientific databases such as Web of Science, Embase, Medline (PubMed), Scopus, and Google Scholar using appropriate keywords to find suitable studies or suggestions until October 2020. The findings of the current study confirmed that mTOR inhibitor drugs through suggested mechanisms such as T cell adjustment, induction of autophagy without apoptosis, reduction of viral replication, restoration of the T-cell function, decrease cytokine storm, and moderation of the mTOR–PI3K–AKT pathway activation bring about a therapeutic impact in COVID-19 patients. Taken together, it is necessary to find a suitable therapy for the COVID-19 pandemic emerging. In this regard, we clarify that it is valuable to consider the therapeutic effect of mTOR inhibitor drugs and metformin by its mTOR inhibition property in the treatment of COVID-19 patients.

Cholinesterase Inhibition Activity and Molecular Docking Study of Eugenol Derivatives

The study was conducted to explore the anticholinesterase inhibition property of eugenol derived molecules. Ten eugenol derivatives were synthesized and evaluated for the inhibitory activities against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) by Ellman’s method. Most of the tested derivatives showed higher inhibition on BChE than AChE, however, their overall inhibitory activity was weak. In contrast, three derivatives (compounds 3,6,9) showed higher and good AChE inhibitory activity of more than 50% inhibition at 10 μg/mL. Among them, compound 9bearing a ethyl substituent at para position of the benzoyl ring showed the most potent AChE inhibition, with IC50 of 5.64 μg/mL. Ligand-protein docking simulation was also performed for the most active derived molecules (compounds 3,6,9).

Corrosion Inhibition Property of Amoxicillin Drug for Al-2014 Alloy in 1M HCl Solution

We focus on the corrosion behavior of Al-2014 alloy in the 1M HCl acidic medium. Also, the inhibition property of Amoxicillin on Al-2014 alloy was studied with different concentrations at different temperatures. The micrographs with and without inhibitor are examined with FE-SEM. It reveals that the Amoxicillin-treated surface has prevented corrosion compared to the untreated Al-2014 alloy. The potentiodynamic measurements reveal that Al-2014 alloy with 150ppm of inhibitor solution has the highest tendency to prevent corrosion in 1M HCl solution in all the samples at different temperatures. It is also verified from the adsorption isotherm, the high inhibition rate is due to the value of ′𝐾𝑎𝑑𝑠′ (6592.3kJ/mol.(25°C), 4524.09kJ/mol.(35°C)) and ΔG0(25°𝐶, 35°𝐶) ≈ −33.8, −33.9𝑘𝐽/𝑚𝑜𝑙.. From the EIS studies, the inhibition samples show a higher ‘Rct’ value implies good corrosion resistance. It is also confirmed from the equivalent circuit by Nyquist plots.