ADME analysis, metabolic prediction, and molecular docking of lipoic acid with SARS-CoV-2 Omicron spike protein
Bibliographic record
Abstract
Lipoic acid (ALA), also known as 1,2-dithiolane-3-pentanoic acid, is a natural antioxidant and a critical component of mitochondrial function, where it participates in several key enzymatic processes. This organosulfur compound is derived from both plant and animal sources and was initially studied as a potential substitute for acetate. This study aims to examine the parameters related to ADME, metabolic, and structural binding analyses. Furthermore, a molecular docking analysis was performed to explore how ALA interacts with the Omicron variant of SARS-CoV-2. The study revealed that ALA exhibited high gastrointestinal absorption (GI absorption) and a Log Kp (skin permeation) value of -6.37 cm/s. The compound showed compliance with drug-likeness rules, including Lipinski, Ghose, Veber, Egan, and Muegge criteria, but was flagged with a Brenk alert due to the disulfide bond. It demonstrated acute oral toxicity and eye irritation/corrosion, with chemical reactivity involving epoxidation of the oxygen double bond, quinonation, and N-dealkylation processes. In contrast, there was a strong conjugation reaction with UDP-glucuronosyltransferase (UGT) and moderate reactivity with glutathione (GSH), sulfur, and adjacent carbons. Protein interactions displayed medium reactivity, while DNA reactivity was moderate. Additionally, the compound showed limited reactions in unstable oxidation processes and other pathways but exhibited affinity for various enzymes and receptors, including cyclooxygenase-2 and acetylcholinesterase. Molecular docking revealed a predominance of conventional hydrogen bonding with an affinity of -4.4 kcal/mol. These findings suggest a promising pharmacological profile, warranting further investigation into its clinical effects and applications.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.002 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".