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In this study, molecular docking analysis were employed to assess the interaction strength of selected compounds with crucial enzymatic targets, including farnesyltransferase (CnFTase), beta-carbonic anhydrase (\u03b2-CA), and adenylosuccinate synthetase (AdSS). Molecular dynamics simulation was performed using the iMODS server, in order to check the stability as well as mobility in the receptor-ligand complexes following molecular docking. To evaluate the pharmacokinetic behavior, a multiparametric optimization (MPO) approach was applied, considering parameters such as membrane permeability (PAMPA), metabolic processing via cytochrome P450 (CYP450) enzymes, and clearance rates (Cl\n                    <jats:sub>int, u<\/jats:sub>\n                    , Cl\n                    <jats:sub>Micro<\/jats:sub>\n                    , Cl\n                    <jats:sub>Hepa<\/jats:sub>\n                    ). The degree to which the ligands resemble drugs was evaluated using drug-likeness scores (QED and MCE-18). Protein structures were retrieved from the Protein Data Bank and preprocessed using AutoDockTools\u2122, with docking simulations conducted via AutoDock Vina. The methodology incorporated a Lamarckian Genetic Algorithm combined with an exhaustive search strategy. In the course of the present study, 13 compounds were examined, and four of these were identified as leads: catechin, epicatechin, naringenin, and pinostrobin. This determination was made in accordance with the MPO criteria. These molecules exhibited both high permeability in Caco-2 and MDCK models and favorable hydration free energies (\u0394\n                    <jats:italic>G<\/jats:italic>\n                    <jats:sub>hyd<\/jats:sub>\n                    \u2264 -5.0\u00a0kcal\/mol). Futhermore, naringenin and pinostrobin were demonstrated to undergo metabolic transformation by CYP450 enzymes in hepatic microsomes, indicating limited metabolic stability. The docking results indicated strong binding affinities (\n                    <jats:italic>E<\/jats:italic>\n                    <jats:sub>A\u2264<\/jats:sub>\n                    -6.0\u00a0kcal\/mol) to CnFTase and AdSS, underscoring their potential as enzyme inhibitors through interactions within the active site, including residues associated with fluconazole binding site. Molecular dynamics simulations indicated a smaller conformational torsion of the C\u03b1 of the CnFTase and AdSS structures, suggesting that collective movements for both protein-ligand complexes are stable. The results suggest that these lead compounds are a starting point for new antifungal drugs inhibiting\n                    <jats:italic>C. neoformans<\/jats:italic>\n                    .\n                  <\/jats:p>","DOI":"10.1007\/s00203-026-04814-9","type":"journal-article","created":{"date-parts":[[2026,3,3]],"date-time":"2026-03-03T10:29:56Z","timestamp":1772533796000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Bioactive flavonoids from Anacardium occidentale as promising natural inhibitors of Cryptococcus neoformans: a computational perspective on secondary metabolites against critical fungal pathogens"],"prefix":"10.1007","volume":"208","author":[{"given":"Marcus Vin\u00edcius Ferreira","family":"da Silva","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jacilene","family":"Silva","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Victor Moreira","family":"de Oliveira","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Matheus Nunes","family":"da Rocha","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Selene Maia","family":"de Morais","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Emmanuel Silva","family":"Marinho","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,3,3]]},"reference":[{"key":"4814_CR1","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.1243","author":"GR Bickerton","year":"2012","unstructured":"Bickerton GR, Paolini GV, Besnard J et al (2012) Quantifying the chemical beauty of drugs. 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