GC/MS chemical profiling and isolation of secondary metabolites from Leontice ewersmannii.

GC/MS chemical profiling of the aerial parts of Leontice ewersmannii revealed the presence of various bioactive compounds of which 20 compounds were in n-hexane fraction and 3 compounds in basic DCM fraction. Among the identified compounds alkaloids, fatty acids and their esters, fatty alcohols, hydrocarbons, and sterol were detected. Phytochemical investigation of the aerial parts of L. ewersmannii led to isolation of 17 compounds including 1-heptacosanol (1), phytol (2), lupenone (3), palmitic acid (4), oleic acid (5), stigmasterol (6), stigmast-7-en-3-ol (7), methyl palmitate (8), methyl linoleate (9), butyl palmitate (10), butyl linoleate (11), dimethyl dodecanedioate (12), methyl cerebronate (13), ß-sitosterol (14), ß-sitosterol 3-O-ß-glucopyranoside (15), sophoridine (16) and camoensine (17). The structures of the isolated compounds were determined by 1D NMR, HR-ESI-MS, and GC-MS. All methyl esters of fatty acids are possible artifacts during extraction. Additionally, the antimicrobial activity of the total extract and different fractions was screened, and they exhibited no inhibition of the growth at the tested concentration ranging from 8 to 200 µg/mL.

Multiple integrated computational approach to analyse wound healing potential of Symplocos racemosa bark as Matrix metalloproteinase inhibitors.

The healing of wounds is the flagging concern in chronic wound cases especially when accompanied by pathogenic, diabetic comorbidities. Matrix metalloproteinases are associated with widespread pathological ailments, and the selective inhibitors for metalloproteinases can be of great interest in wound healing strategies. In the present research study, six constituents of Symplocos racemosa Roxb were evaluated for the docking aptitudes on human matrix metalloproteinase MMP 2 (PDB ID: 1QIB) and MMP 9 (PDB ID: 4H1Q) utilising Autodock Vina followed by the visualisation using Discovery studio (DS). The Pymol was used to generate the poses and the best binding pose was chosen for the docking aptitudes. 2D interactions and the 3D poses of the docked complex were accomplished using DS and LigPlot + software respectively. Working on SWISS ADME and OSIRIS software accomplished the physicochemical characteristics, absorption, distribution, metabolism, excretion, molecular properties, bioactivity score, and toxicity predictions. The molecule's physiochemical investigations discovered that all of the ligands comply with Lipinski's rule of five except compound 6, which deviated with two violations. Docking studies against 4H1Q revealed that compounds 1, 3, 5 and 6 exhibited maximum interactions with the target protein, with the free binding energies of -8.3 kJ Mol-1, -9.3 kJ Mol-1, -7.2 kJ Mol-1 and -11.0 kJ Mol-1 respectively. In case of the 1QIB target, compounds 1, 3 and 6 displayed remarkable binding energies of -8.7 kJ mol-1, -9.0 kJ mol-1 and -8.8 kJ mol-1. Bioactivity prediction study revealed that all of the selected Phytoconstituents displayed incredible Bioactivity scores. None of the selected chemical compounds was found to be irritant to the skin as discovered by toxicity studies. The contacts of the ligand-protein complex during the simulation studies revealed that the H-bond interactions of the ligands with LEU188, ALA189, GLN402, ARG420, MET422, PRO421, and ARG424 of 4H1Q were stable for more than 30% of the simulation time. It was thus concluded that the tested compounds predominantly compounds 1, 5 and 6 might rank among the vital supplementary lead drugs in chronic wounds and healing complexities. It is also worth noting the potential aptitude of the compound 3, however, its toxicity concern must be considered.

Isolation and LC-QToF Characterization of Secondary Metabolites from an Endemic Plant Artemisia heptapotamica Poljak.

Phytochemical investigation of the aerial parts of Artemisia heptapotamica Poljak led to the isolation of ten known compounds, including four alkyl p-coumarates: octadecyl trans-p-coumarate (1), icosy trans-p-coumarate (2), docosyl trans-p-coumarate (3), and tetracosyl trans-p-coumarate (4), one sesquiterpene lactone: santonin (5), four flavonoids; axillarin (6), quercetin 3-O-methyl ether (7), luteolin (8), and quercetin (9), and one phenolic acid derivative: p-coumaric acid (10). The structures of the isolated compounds were identified by various spectroscopic analyses. Additionally, the antimicrobial activity of the total extract and different fractions was screened, and they exhibited no inhibition of the growth of Candida albicans, C. neoformans, Aspergillus fumigatus, methicillin-resistant Staphylococcus aureus (MRS), E. coli, Pseudomonas aeruginosa, Klebsiella pneumonia, and Vancomycin-resistant Enterococci (VRE) at the tested concentrations ranging from 8 to 200 µg/mL. The identification and tentative characterization of the secondary metabolites were conducted using LC-QToF analysis. This method helps in the putative characterization of sesquiterpene lactones, flavonoids, coumarate derivatives, and aliphatic compounds. The developed method identified 43 compounds, of which the majority were sesquiterpene lactones, such as eudesmanolides, germacranolides, and guaianolide derivatives, followed by flavonoids. The proposed LC-QToF method helps develop dereplication strategies and understand the major class of chemicals before proceeding with the isolation of compounds.

Bioassay-Guided Fractionation with Antimalarial and Antimicrobial Activities of Paeonia officinalis.

Bioassay-guided fractionation technique of roots of Paeonia officinalis led to isolation and structure elucidation of seven known compounds, including four monoterpene glycosides: lactiflorin (1), paeoniflorin (4), galloyl paeoniflorin (5), and (Z)-(1S,5R)-ß-pinen-10-yl ß-vicianoside (7); two phenolics: benzoic acid (2) and methyl gallate (3); and one sterol glycoside: ß-sitosterol 3-O-ß-D-glucopyranoside (6). The different fractions and the isolated compounds were evaluated for their antimicrobial and antimalarial activities. Fraction II and III showed antifungal activity against Candida neoformans with IC50 values of 28.11 and 74.37 µg/mL, respectively, compared with the standard fluconazole (IC50 = 4.68 µg/mL), and antibacterial potential against Pseudomonas aeruginosa (IC50 = 20.27 and 24.82 µg/mL, respectively) and Klebsiella pneumoniae (IC50 = 43.21 and 94.4 µg/mL, respectively), compared with the standard meropenem (IC50 = 28.67 and 43.94 µg/mL, respectively). Compounds 3 and 5 showed antimalarial activity against Plasmodium falciparum D6 with IC50 values of 1.57 and 4.72 µg/mL and P. falciparum W2 with IC50 values of 0.61 and 2.91 µg/mL, respectively, compared with the standard chloroquine (IC50 = 0.026 and 0.14 µg/mL, respectively).

Fusarithioamide A, a new antimicrobial and cytotoxic benzamide derivative from the endophytic fungus Fusarium chlamydosporium.

Four secondary metabolites (1-4), including a new benzamide derivative, namely fusarithioamide A (2-(2-aminopropanamido)-N-(1-hydroxy-3-mercaptopropyl) benzamide, 4) and three known compounds; 1-O-acetylglycerol (1), 8-acetylneosolaniol (2), and ergosta-7,22-diene-3ß,5α,6ß-triol (3) were characterized from the EtOAc extract of Fusarium chlamydosporium isolated from the leaves of Anvillea garcinii (Burm.f.) DC. (Asteraceae). The structures of the isolated metabolites were verified by using 1D and 2D NMR experiments as well as HRESIMS spectral data. Compounds 1-3 were firstly separated from this fungus. Compound 4 has been tested for their antibacterial and antifungal activity against different microorganisms using disc diffusion assay. It showed antibacterial potential towards B. cereus, S. aureus, and E. coli with inhibition zone diameters (IZDs) of 19.0, 14.1, and 22.7 mm, respectively and MICs values of 3.1, 4.4, and 6.9 µg ml-1, respectively. Also, it exhibited the most potent antifungal activity towards C. albicans (IZD 16.2 mm) comparable to clotrimazole (IZD 18.5 mm, positive control). Furthermore, compounds 1-4 were evaluated for their in vitro cytotoxic effect against KB, BT-549, SK-MEL, and SKOV-3 cell lines. Compounds 4 possessed potent and selective activity towards BT-549 and SKOV-3 cell lines with IC50 values of 0.4 and 0.8 µM, respectively compared to doxorubicin (IC50 0.046 and 0.313 µM, respectively). Moreover, 3 exhibited significant activity towards all tested cell lines. Fusarithioamide A may provide new promising candidates for potential antimicrobial and cytotoxic agent.

Induction of apoptosis by zerumbone isolated from Zingiber zerumbet (L.) Smith in protozoan parasite Leishmania donovani due to oxidative stress

Abstract In the present context of emergence of resistance aligned with the conventional anti-leishmanial drugs and occasional treatment failure compelled us to continue the search for replaceable therapeutic leads against Leishmaniainfection. Various ginger spices of the Zingiberaceae family are widely used as spices, flavouring agents, and medicines in Southeast Asia because of their unique flavour as well as due to their medicinal properties. Zerumbone, a natural component of Zingiber zerumbet (L.) Smith, has been studied for its pharmacological potential as antiulcer, antioxidant, anticancer, and antimicrobial. In this study, we have shown that zerumbone could induce ROS mediated apoptosis in Leishmania donovani promastigotes and also found effective in reducing intracellular amastigotes in infected-macrophages. We emphasized the potential of zerumbone to be employed in the development of new therapeutic drugs against L. donovaniinfection and provided the basis for future research on the application of transitional medicinal plants.

Induction of apoptosis by zerumbone isolated from Zingiber zerumbet (L.) Smith in protozoan parasite Leishmania donovani due to oxidative stress.

In the present context of emergence of resistance aligned with the conventional anti-leishmanial drugs and occasional treatment failure compelled us to continue the search for replaceable therapeutic leads against Leishmania infection. Various ginger spices of the Zingiberaceae family are widely used as spices, flavouring agents, and medicines in Southeast Asia because of their unique flavour as well as due to their medicinal properties. Zerumbone, a natural component of Zingiber zerumbet (L.) Smith, has been studied for its pharmacological potential as antiulcer, antioxidant, anticancer, and antimicrobial. In this study, we have shown that zerumbone could induce ROS mediated apoptosis in Leishmania donovani promastigotes and also found effective in reducing intracellular amastigotes in infected-macrophages. We emphasized the potential of zerumbone to be employed in the development of new therapeutic drugs against L. donovani infection and provided the basis for future research on the application of transitional medicinal plants.