## 3 Results
### ADME Analysis  
Based on the analyses of the ADME parameters and the scoring system described above, it was possible to identify bioactive compounds with different pharmacokinetic profiles (Table 3). An ADME score was calculated based on the predicted pharmacokinetic properties of the compounds, and a scale from 1 to 4 was calculated as described before. Of the 31 compounds selected in the toxicity prediction analysis, six compounds presented the highest ADME scores (ADME score = 4): ergosta-4,6,8(14),22-tetra-3-one, anticn K, 3,11-dioxolanosta-8,24(Z)-diene-26-oic acid, lucidumol A, (22\(E\))-19-noreggosta-5,7,9,22-tetra-3\(\beta\)-ol, and (22\(E\),245)-ergosta-4,22-dien-3-one. In general, these six compounds presented good oral bioavailability, as suggested by their high predicted GI absorption values. In the analysis, only four compounds did not prove to be P-gp substrates, three of which were classified among the six most promising in this screening, as well as the positive control tariquidar. Among the six most promising compounds, three showed a violation of Lipinski's Rule. The compounds (22\(E\),245)-ergosta-4,22-dien-3-one and (22\(E\))-19-noreggosta-5,7,9,22-tetra-3\(\beta\)-ol showed Moriguchi octanol-water partition coefficient (MLOGP) values \(>\) 4.15, indicating high lipophilicity. In addition, the compound (22\(E\))-19-noreggosta-5,7,9,22-tetra-3\(\beta\)-ol had a molecular weight (MW) \(>\) 500 g/mol, indicating a relatively high mass. Potential to cross the BBB was demonstrated by the compounds ergosta-4,6,8(14),22-tetra-3-one, (22\(E\),245)-ergosta-4,22-dien-3-one, and (22\(E\))-19-noreggosta-5,7,9,22-tetra-3\(\beta\)-ol. Polyporustorene A, ioninothoxides A/B, acetyl-3-oxo-sulfurenic acid (64), cerevisterol, (22\(E\))-6\(\beta\)-methoxy-ergosta-7,22-diene-3\(\beta\),5\(\alpha\)-diol, ganoderic acid X, officimalonic acids F, polyporenic acid C, and ioninothoxodi A were among the compounds with an ADME classification score of 3. Except for polyporustorene A, which showed minimal absorption, they all showed high GI absorption and were considered P-gp substrates. In the evaluation of Lipinski's Rule, there was one violation, generally related to \(\text{MLOGP}>\) 4.15, and, in the case of oificimalonic acids F, the molecular weight (MW) \(>\) 500 daltons. Among the compounds analyzed through the virtual screening pipeline implemented, six compounds stood out as exhibiting superior P-gp predicted binding energies, favorable toxicological profiles, and promising ADME characteristics: ergosta-4,6,8(14),22-tetra-3-one (Figure 5(1a,1b)), lucidumol A (Figure 5(2a,2b)), anticn K (Figure 5(3a,3b)), (22\(E\),245)-ergosta-4,22-dien-3-one (Figure 5(4a,4b)), 3,11-dioxolanosta-8,24(Z)-diene-26-oic acid (Figure 5(5a,5b)), and (22\(E\))-19-noreggosta-5,7,9,22-tetra-3\(\beta\)-ol (Figure 5(6a,6b)). These six compounds consistently demonstrated high values across various favorable parameters, suggesting their viability for therapeutic applications. They are strong candidates for further investigation.  
\begin{table}
\begin{tabular}{c c c c c c c} \hline \hline
**Compound** & **Name** & **P-gp Substrate** & **GI Absorption\({}_{\text{50}}\)** & **BBB Permeant** &
\begin{tabular}{c} **Lipinski’s** \\ **Rule of Five** \\ \end{tabular} & **ADME Score** \\ \hline
**178** & \
\begin{tabular}{c} Ergosta-4, \\ 6,8(14),22- \\ tetraen-3-one \\ \end{tabular} & No & High & Yes &
\begin{tabular}{c} Yes; 1 \\ violation: \\ MLOGP \textgreater{} 4.15 \\ \end{tabular} & 4 \\
**182** & \
\begin{tabular}{c} Lucidumol A \\ \end{tabular} & Yes & High & No &
\begin{tabular}{c} Yes; 0 \\ violations \\ \end{tabular} & 4 \\ \hline \hline \end{tabular}
\end{table}
Table 3: ADME analysis results.