Inhibitory effects of bioactive molecules against nonstructural protein (NSs) of Rift Valley Fever Virus (RVFv): A molecular modeling study
Bibliographic record
Abstract
Rift Valley fever (RVF), a vector-borne zoonotic disease caused by the Rift Valley Fever Virus arbovirus (RVFv), has had a significant impact on livestock and poses a risk to human health. This RNA virus belongs to the Bunyaviridae family of the genus Phlebovirus . Limited treatment options are available for this mosquito-borne RVF disease. The non-structural protein (NSs) has emerged as one of the prominent drug targets due to its role in mediating the innate immune antagonism of RVFv. In the present study, we evaluated the inhibition potencies of phytochemicals derived from three species of holy basil ( Croton bonplandianus , Ocimum gratissimum, and Ocimum tenuiflorum ) as potential inhibitors against NSs of RVFv by employing integrated molecular modeling approaches. A total of 1269 natural compounds were manually curated based on an extensive literature survey. After the removal of duplicate entries, a total number of 339 non-redundant compounds were considered for the virtual screening. Out of 339, four molecules, ursolic acid (−7.9 kcal/mol), apigenin-7-o-glucuronide (−7.3 kcal/mol), cynaroside (−7.2 kcal/mol), and stenocereol (−6.7 kcal/mol), were shortlisted as the top-ranked molecules based on their binding affinity values, molecular interaction patterns, and molecular weight. These shortlisted molecules were found to have higher negative binding energies than the positive control, lactacystin (−5.7 kcal/mol). The dynamic behaviours of these top-ranked complexes were evaluated using state-of-the-art all-atoms molecular dynamics simulations over a time scale of 300 nanoseconds which affirms stable interaction patterns with NSs at the atomic level. Moreover, the principal component analysis (PCA) further supports strong interactions and positive correlations between these top-ranked molecules and NSs protein. Overall, these screened potent phytochemicals can be utilized as therapeutics against RVFv after in - vitro and in - vivo experimental validation, which may pave the way for the development of effective inhibitors targeting non-structural proteins of RVFv.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 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 teacher head, 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".