Phycocyanobilin: A potential bioactive compound from Arthrospira platensis targeting LYN protein associated with systemic lupus erythematosus

Deciphering the molecular interactions of notoginsenoside L1 through DFT and multi-target docking

Notoginsenoside L1, a dammarane-type triterpenoid saponin from Panax notoginseng, is a promising bioactive compound with potential pharmacological applications. In this study, an integrated in silico approach combining Density Functional Theory (DFT) and molecular docking was employed to investigate its structural, ele...

Baicalein from Scutellaria baicalensis Allosterically Inhibits TMPRSS2 and Suppresses Coronavirus Entry

Transmembrane protease serine 2 (TMPRSS2) is an important host serine protease involved in the activation of viral envelope glycoproteins. To identify natural bioactive constituents that modulate TMPRSS2, we screened extracts from 28 natural product extracts using an affinity-guided ligand fishing approach. Four flav...

Erinacerins from Hericium erinaceus: a review of their chemistry, bioactivities, and NMR characterization.

Evaluating potential Leclercia adecarboxylata transfer RNA sulfurtransferase inhibitors as therapeutic targets via molecular docking and dynamics simulations

In silico pharmacokinetics predict oral bioavailability, rule-of-five compliance, water solubility, and non-toxicity, highlighting Kuwanon D as a promising antibacterial lead.

IN SILICO IDENTIFICATION OF LIMODISSIMINAFROMKAWISTA (Limonia acidissima L.) AS APOTENTIALANGIOTENSIN-CONVERTING ENZYMEINHIBITORTHROUGH BIOAVAILABILITY PREDICTION, MOLECULARDOCKING, AND DYNAMICS SIMULATION

Findings suggest that limodissimin A is a promising candidate for ACE inhibition and further experimental validation is required to confirm its potential as a natural antihypertensive agent.

In Silico Evaluation of Betaine, DL-Stachydrine, and Choline from Spathoteredo obtusa Extract as Potential LuxR Inhibitors Against Vibrio alginolyticus

Computational findings suggest that the tested compounds may serve as preliminary scaffolds for developing quorum-sensing inhibitors targeting LuxR; however, they do not constitute experimental evidence of antibacterial activity.