Exploring the therapeutic potential of GC–MS separated compounds from Dracaena cinnabari against dengue virus and Aedes aegypti using in silico tools

Abutaha, Nael; Almutairi, Bader O.

doi:10.1016/j.jksus.2022.102478

Cited by 6 publications

(2 citation statements)

References 34 publications

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“…4.1.4. ADMET and Drug-Likeness Analysis A (absorption), D (distribution), M (metabolism), and E (excretion) were used to analyze the pharmacodynamics of the tested and selected compounds [110]. The chemical ligands notation was copied from PubChem in the form of canonical SMILES (https: //pubchem.ncbi.nlm.nih.gov/) accessed on 1 June 2023), while T (toxicity) was used to predict ligands toxicity.…”

Section: In Silico Assay Materialsmentioning

confidence: 99%

“…edu.au/pkcsm/), accessed on 9 June 2023, while the T (toxicity) and Lipinski's Rule of Five were predicted using the online web server Protox-II (https://tox-new.charite.de/ protox_II/), accessed on 11 July 2023 [115]. Protox-II provides information regarding the prediction of the toxicity end point, using the canonical SMILES of the compound to assess toxicity [110].…”

Section: Admet and Drug-likeness Analysismentioning

confidence: 99%

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Antifungal Constituents of Piper crocatum and Their Activities as Ergosterol Biosynthesis Inhibitors Discovered via In Silico Study Using ADMET and Drug-Likeness Analysis

Siswina,

Rustama,

Sumiarsa

et al. 2023

Molecules

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Along with the increasing resistance of Candida spp. to some antibiotics, it is necessary to find new antifungal drugs, one of which is from the medicinal plant Red Betel (Piper crocatum). The purpose of this research is to isolate antifungal constituents from P. crocatum and evaluate their activities as ergosterol biosynthesis inhibitors via an in silico study of ADMET and drug-likeness analysis. Two new active compounds 1 and 2 and a known compound 3 were isolated, and their structures were determined using spectroscopic methods, while their bioactivities were evaluated via in vitro and in silico studies, respectively. Antifungal compound 3 was the most active compared to 1 and 2 with zone inhibition values of 14.5, 11.9, and 13.0 mm, respectively, at a concentration of 10% w/v, together with MIC/MFC at 0.31/1.2% w/v. Further in silico study demonstrated that compound 3 had a stronger ΔG than the positive control and compounds 1 and 2 with −11.14, −12.78, −12.00, and −6.89 Kcal/mol against ERG1, ERG2, ERG11, and ERG24, respectively, and also that 3 had the best Ki with 6.8 × 10−3, 4 × 10−4, 1.6 × 10−3, and 8.88 μM. On the other hand, an ADMET analysis of 1–3 met five parameters, while 1 had one violation of Ro5. Based on the research data, the promising antifungal constituents of P. crocatum allow P. crocatum to be proposed as a new antifungal candidate to treat and cure infections due to C. albicans.

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Section: In Silico Assay Materialsmentioning

confidence: 99%

Section: Admet and Drug-likeness Analysismentioning

confidence: 99%