Academic literature on the topic 'SwissADME'

AbstractThe global pandemic that the world is currently witnessing, COVID-19, even with vaccines available, the test positivity rate (TPR) tends to remain highly threatening. This research focuses on identifying phytochemicals, previously known for their broad-spectrum antiviral properties which can be potential drug candidates for theSARS-CoV-2. A total of 225 phytocompounds (downloaded from PubChem database) are docked against targetprotein (downloaded from PDB database) of SARS-CoV-2using the POAP pipeline. The target protein is the RDRp complex. They are screened according to their binding affinity values and the filtered phytochemicals are then subjected to various analyses including ADME properties (preADMET, swissADME), bioactivity score, and molecular properties (molinspiration), drug-likeness (preADMET), lipophilicity, water solubility, and pharmacokinetics (swissADME). The receptor-ligand interactions and the amino acid positions are obtained using Discovery Studio Visualiser. Molecular dynamic simulation studies are performed to reveal key receptor-drug interactions that must be formed to achieve tight drug binding and also to predict stability. Out of the 225, 10 phytochemicals showed the best scores and more probability of drug action. Compounds that showed promising drug action potential include oriciacridone, corilagin, cinchophyllamine, sophaline D, amentoflavone, cryptomisrine, ginkgetin, hypericin, pseudojervine, dieckol, hinokiflavone, robustaflavone, solamargine. The research herein provides new possibilities for in vitro and in vivo analyses of the proposed ligands to develop new drugs againstSARS-CoV-2.

Toxicology is a domain imbricating biology, chemistry, pharmacology, and medicine that involves observing and analyzing inauspicious consequences of chemical exposure on living beings thus identifying and manifesting toxins and toxicants. Progress in computer sciences and hardware in combination with equally remarkable growth in molecular biology and chemistry are providing toxicology with a reigning new tool case. This tool case of computational models assures to enhance the efficacy by which the hazards and risks of environmental chemicals are driven. In this study, we investigated two compounds namely: Phenylgloxylic acid (PGA) and 4-ethynyl anisole (MOPA) experimentally as well as quantum chemically. Density functional theory was employed to investigate the tilted compounds theoretically. All the Quantum chemical calculations were performed by implying the Density functional theory technique, B3LYP method and 6-311++G (d, p) basis set. The reactive areas of the molecule were obtained by Fukui functions. The ADME properties and drug-likeness nature of the derivatives were obtained by SwissADME Tool [1]. Molecular docking studies were also performed with different receptor proteins to study the best ligand-protein interactions. The biological study-drug-likeness was also performed to check the drug.like nature of the molecule.

This research investigates repurposing potato glycoalkaloids as lifesaving anticancer drugs. There is integration of network pharmacology with multiomics. Solanine, chaconine, and their hydrolysis products’ pharmacokinetics were tested using SwissADME. Solanine and chaconine targets were identified via reverse pharmacophore mapping. Through database mining, 26 solanine and chaconine targets were found in cancer genes. To understand gene function, KEGG and GO analyses were done. STRING was used to create a protein-protein interaction network to find similarities between chemicals and cancer. To find prognostic genes in various cancers, CytoHubba in Cytoscape identified hub genes and GEPIA2 did survival analysis. ADME testing for solanine and chaconine medication candidates failed. Their glycosylation boosted solubility and P-glycoprotein inhibition. Cancer targets shared by both drugs were elevated in cancer-related pathways such as Pi3k-Akt1 and HIF-1. Cell death control and programmed cell death genes were enriched in gene ontology study. We built a protein-protein interaction network with 26 nodes and 38 edges. The hub genes were STAT3, TLR4, FGF2, IL2, NFKB1, AR, CHUK, TRIM24, NOS3, and KDM1A. Survival research showed that these genes predict cancer prognosis. We found that solanine and chaconine may interact with cancer-related genes to fight cancer. Discovery of hub genes with prognostic significance sheds light on glycoalkaloids’ anticancer processes.

O objetivo deste estudo foi realizar uma análise in silico dos complexos de Fe(III) contendo TSCs do tipo [Fe(L-R)2]HSO4, onde R é substituído pelos grupos etil (Et) e fenil (Ph), com foco nos parâmetros ADME-Tox. Foram analisadas propriedades físico-químicas, farmacocinéticas e toxicológicas dos complexos utilizando as ferramentas SwissADME, OSIRIS Property Explorer® e admetSAR. Os resultados mostraram que ambos os complexos possuem propriedades físico-químicas adequadas, de acordo com as regras de Lipinski, Ghose e Egan. A lipofilicidade dos complexos, representada pelo valor do log P, está dentro dos limites estabelecidos. A solubilidade em água foi considerada baixa para ambos os complexos. Os complexos de Fe(III) apresentaram potencial de absorção intestinal humana (HIA), indicando boa absorção após administração oral. No entanto, eles não foram capazes de atravessar a barreira hematoencefálica, o que reduz o risco de efeitos adversos no sistema nervoso central. Além disso, os complexos não mostraram inibição das isoenzimas CYP2D6 e CYP3A4, diminuindo o risco de interações com fármacos metabolizadas por estas enzimas. Em relação aos potenciais toxicológicos, os complexos apresentaram baixo risco de irritação, carcinogenicidade e tumorigenicidade. No entanto, foi observado um risco mutagênico para ambos os complexos. Com base nos resultados obtidos, o complexo [Fe(L1-Et)2]HSO4 demonstrou propriedades mais favoráveis em comparação com o complexo [Fe(L2-Ph)2]HSO4. Esses resultados preliminares sugerem que o [Fe(L1-Et)2]HSO4 pode ser considerado um candidato promissor para o desenvolvimento de um novo fármaco, uma vez que exibe propriedades farmacocinéticas adequadas.