ArticleCombinatorial chemistry & high throughput screening2025
An Integrated Computational Approach to Identify Potent HIV-1 Protease Inhibitors from Marine Sources.
Article in Combinatorial chemistry & high throughput screening, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
1 citing paper in PubMed.
- In silico evaluation of (benzo)chromeno[3,4-c]pyridine derivative as dual EGFR/HER2 inhibitors for non-small cell lung cancer.Scientific reports · 2026Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
5 authors.
Funding
Abstract
introductionThis study aimed to identify marine-derived protease inhibitors with potential applications in immunogenicity-targeted therapies.
methodsStarting with a pharmacophore model based on the GRL-09510 complex (PDB ID: 5v4y), we isolated three critical features (RAA) that facilitated the selection of 192 candidates from an initial pool of 18,547 compounds.
resultsSubsequent docking analyses, validated with a strong ROC value of 0.74, revealed four high-affinity compounds: Echoside C (CMNPD22461), Anguibactin (CMNPD3610), Hansforester K (CMNPD30598), and Polyandocarpamide A (CMNPD4564), with binding scores of -7.773, -7.770, -7.690, and -7.236 kcal/mol, respectively-each exceeding the reference compound's binding efficacy. Further assessments of drug-likeness (ADME) and toxicity profiles produced favorable results and predicted biological activity from the PASS program supported their potential as potent protease inhibitors. Density Functional Theory (DFT) analysis and molecular dynamics simulations confirmed the stability of these compounds when bound to the protease's active site, with configurations similar to the GRL-09510 complex.
conclusionThese findings suggest that the identified marine-derived compounds hold significant promise as effective protease inhibitors, offering new opportunities for immunotherapy and advancements in drug development.
Indexed as
Identifiers
40390215What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.