Innovative Multistage ML-QSAR Models for Malaria: From Data to Discovery.

Malaria presents a significant challenge to global public health, with around 247 million cases estimated to occur annually worldwide. The growing resistance of parasites to existing therapies underscores the urgent need for new and innovative antimalarial drugs. This study leveraged artificial intelligence (AI) to tackle this complex challenge.

Annotation of GC-MS Data of Antimicrobial Constituents in the Antarctic Seaweed Phaeurus antarcticus by Molecular Networking.

Phaeurus antarcticus is a member of the Desmarestiaceae family endemic to the Antarctic Peninsula. Reports addressing its chemical composition and biological activities are scarce. Herein, bioactive non-polar compounds of P.

Crotofolane Diterpenoids and Other Constituents Isolated from .

Six new crotofolane diterpenoids (-) and 13 known compounds (-) were isolated from the MeOH-CHCl (1:1, v/v) extracts of the leaves and stem bark of . The structures of the new compounds were elucidated by extensive analysis of spectroscopic and mass spectrometric data. The structure of crotokilwaepoxide A () was confirmed by single-crystal X-ray diffraction, allowing for the determination of its absolute configuration.

Novel Selective and Low-Toxic Inhibitor of CPB2.8ΔCTE (CPB) One Important Cysteine Protease for Virulence.

Leishmaniasis is a highly prevalent, yet neglected disease caused by protozoan parasites of the genus . In the search for newer, safer, and more effective antileishmanial compounds, we herein present a study of the mode of action in addition to a detailed structural and biological characterization of [-benzoyl-'-benzyl-″-(4-tertbutylphenyl)guanidine]. X-ray crystallography and extensive NMR experiments revealed that nearly exclusively adopts the conformation stabilized by an intramolecular hydrogen bond.

Design, synthesis and biological evaluation of N-oxide derivatives with potent in vivo antileishmanial activity.

Leishmaniasis is a neglected disease that affects 12 million people living mainly in developing countries. Herein, 24 new N-oxide-containing compounds were synthesized followed by in vitro and in vivo evaluation of their antileishmanial activity. Compound 4f, a furoxan derivative, was particularly remarkable in this regard, with EC50 value of 3.

(Less.) DC leaf derivatives and eupatorin activities against .

Natural products have been largely explored as treatments for leishmaniasis, neglected diseases with few toxic therapeutic options, as scaffolds for the development of new drugs. Herein, derivatives from the aerial parts of (Less.) DC (extract and its fractions) were evaluated against and macrophage cells.

The antileishmanial activity of the antarctic brown alga Skottsberg.

Leishmaniasis is a group of diseases that have limited and high toxic therapeutic options. Herein, we evaluated the antileishmanial potential and cytotoxicity of hexanic extract obtained from the Antarctic brown alga using bioguided fractionation against and murine macrophages, which was fractionated by SPE, yielding seven fractions (F1-F7). The fraction F6 showed good anti-amastigote activity (IC = 73.

N, N', N″-trisubstituted guanidines: Synthesis, characterization and evaluation of their leishmanicidal activity.

Leishmaniasis is a group of diseases caused by protozoan parasites from the genus Leishmania. There are estimated 1.3 million new cases annually with a mortality of 20,000-30,000 per year, when patients are left untreated.