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An efficient, ultrasound assisted catalyst-free, green protocol has been developed for the synthesis of 1,2,3-triazolyl phenylhydrazone derivatives under environmentally benign condition. The antioxidant activity for all the synthesized derivatives were evaluated in vitro by using 1,1-diphenylpicrylhydrazyl (DPPH) radical scavenging method. The compounds 6a, 6e, 6f, and 6i were shows an excellent antioxidant activity than the standard drug butylated hydroxy toluene with IC50 values in the range 12.03 ± 0.11–14.07 ± 0.31 µg/mL. Molecular docking study was also performed to elaborate their possible interactions with Myeloperoxidase enzyme. Furthermore, in silico ADME properties for all the compounds were also studied. [ABSTRACT FROM AUTHOR]

Parkinson disease is a neurogenerative disease common in adults and results in different kinds of memory dysfuntions. This study evaluated the monoamine oxidase B (MAO-B) inhibitory potential of kaurane diterpenoids previously isolated from Xylopia aethiopica through comprehensive computational approaches. Molecular docking study and molecular dynamics simulation were used to access the binding mode and interaction of xylopic acid and MAO-B enzyme. The ADMET properties of the phytochemical were evaluated to provide information on its druggability. The molecular docking and molecular dynamics simulation revealed xylopic acid as potential MAO-B inhibitor due to the good binding energy elicited and stability throughout the 100 ns simulation period. The ADMET properties of the ligand showed it as a promising drug candidate. The study recommend further comprehensive in vitro investigation towards the development of xylopic acid as potent MAO-B inhibitor. [ABSTRACT FROM AUTHOR]

Background/Objectives: Diabetes mellitus is among the leading cause of death worldwide. This study evaluated the alpha amylase and alpha glucosidase inhibitory properties of kaurane diterpenoids (kauran-13-ol (D1), xylopic acid (D2) and kauran-16α-ol (D3)) from the fruit of X. aethiopica. Methodology: In vitro alpha amylase and alpha glucosidase inhibitory assays were performed on D1, D2 and D3 (0.03125, 0.0625, 0.125, 0.25, 0.5, 1.0 and 2.0 mg/mL) and acarbose (0.003125, 0.00625, 0.0125, 0.025, 0.05 and 0.1 mg/mL) followed by molecular docking studies, molecular dynamics simulation and MMPBSA to examine their mode of interaction, binding affinity, binding mode and binding energy established with the enzymes. Also, ADMET properties of the studied diterpenes were examined to explain their druggability potential. Result: The in vitro alpha-amylase and alpha-glucosidase studies identified D3 as the most promising inhibitor among the kaurane diterpenes with lower IC50 values of 0.65 and 0.17 mg/mL. The molecular docking analysis showed that D1, D2 and D3 established vital hydrogen bond, hydrophobic and pi-interaction with the receptors, while the molecular dynamics simulation showed the kaurane diterpenes exhibited good stability at the enzymes' binding pocket. The MMPBSA binding energy values showed the diterpenes had good binding energies that corroborated that of molecular docking. The ADMET properties identified the compounds as promising drug candidate. Conclusion: The study demonstrated that the kaurane diterpenoids have good inhibitory effect on the diabetes enzymes. Further comprehensive investigation into the antidiabetic properties of the diterpenes may lead to the identification of new hit molecule. [ABSTRACT FROM AUTHOR]

The nano size Cu-Zn ferrite particles substituted to Mg2+ and La3+ having general chemical formula MgxCu0.3Zn0.7-xLayFe2-yO4 (x = 0.1, 0.2, 0.3, 0.4, 0.5; and y = 0.0, 0.025, 0.050, 0.075, 0.10) prepared through sol-gel method. The prepared mixed metal oxide nanoparticles were characterized employing techniques such as X-ray diffraction (XRD), scanning electron microscopy (SEM) and vibrating sample magnetometer (VSM) analyses. The prepared MgxCu0.3Zn0.7-xLayFe2-yO4 magnetic nanoparticles were used as a efficient, recoverable and heterogeneous catalyst for the one-pot synthesis of quinoxalines 3(a–g) and 1,5-benzodiazepines 5(a–h) under mild reaction conditions in good yields. The recyclability of catalyst was tested for five times without significant decrease in the catalytic activity. Catalyst has been used for the synthesis of different derivatives of quinoxalines in short time (20 to 30 min) with 90 -97% yield. Also, different derivatives of 1,5-benzodiazepines have been synthesized in short time (15 to 30 min) with 89 -98% yield using the catalyst. [ABSTRACT FROM AUTHOR]

Rhizoctonia solani, the causative agent of sheath blight disease in rice, poses a significant threat to agricultural productivity. Traditional management approaches involving chemical fungicides have been effective but come with detrimental consequences for the ecosystem. This study aimed to investigate sustainable alternatives in the form of antifungal peptides derived from Solanaceous plant species as potential agents against R. solani. Peptide extracts were obtained using an optimized antimicrobial peptide (AMP) extraction method and desalted using the solid-phase extraction technique. The antifungal potential of peptide-rich extracts from Solanum tuberosum and Capsicum annum was assessed through in vitro tests employing the agar well diffusion method. Furthermore, peptide-protein docking analysis was performed on HPEPDOCK and HDOCK server; and molecular dynamics simulations (MDS) of 100 ns period were performed using the Gromacs 2020.4. The results demonstrated significant inhibition zones for both extracts at concentrations of 100 mg/mL. Additionally, the extracts of Solanum tuberosum and Capsicum annum had minimum inhibitory concentrations of 50 mg/mL and 25 mg/mL, respectively with minimum fungicidal concentrations of 25 mg/mL. Insights into the potential mechanisms of key peptides inhibiting R. solani targets were gleaned from in-silico studies. Notably, certain AMPs exhibited favorable free energy of binding against pathogenicity-related targets, including histone demethylase, sortin nexin, and squalene synthase, in protein-peptide docking simulations. Extended molecular dynamics simulations lasting 100 ns and MM-PBSA calculations were performed on select protein-peptide complexes. AMP10 displayed the most favorable binding free energy against all target proteins, with AMP3, AMP12b, AMP6, and AMP15 also exhibiting promising results against specific targets of R. solani. These findings underscore the potential of peptide extracts from S. tuberosum and C. annum as effective antifungal agents against rice sheath blight caused by R. solani. [ABSTRACT FROM AUTHOR]

We have described one-pot multicomponent synthesis of 2-amino-3,5-dicyano-6-phenylthiopyridine incorporated1,2,3-triazole derivatives from triazolyl aldehydes, malononitrile and thiophenol in excellent yields. The antitubercular, antifungal and antioxidant activity for all the synthesized derivatives were evaluated. The antifungal activity results show that the compounds 12a, 12b and 12g were observed more potent than Miconazole with MIC value <25 µg/mL. Whereas, the antitubercular screening against MTB H37Rv strain did not produce any promising results. Furthermore, in silico ADME properties for all the compounds were also studied and exhibited the potential to be developed as an oral drug candidate. [ABSTRACT FROM AUTHOR]