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Molecular modeling of cornulin (CRNN) for docking with phytocompounds from Justicia adhatoda L.

ABSTRACT: Cornulin (CRNN) is linked with tumour progression. Therefore, it is of interest to document data on the molecular modeling of cornulin (CRNN) for docking with phytocompounds (Pyrazinamide, Anisotine, Vasicinone, Vasicoline) from Justicia adhatoda L. Thus, we document the optimal binding features of these compounds with the cornulin model for further consideration.

SUBMITTER: Selvaraj J

PROVIDER: S-EPMC8340691 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Justicia adhatoda

Project description:Justicia adhatoda overview

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Molecular docking data of E3 ubiquitin-protein ligase WWP1 with compounds from a medicinal plant Justicia adhatoda L.

Project description:It is known that E3 ubiquitin-protein ligase WWP1 is linked to oral cancer. Therefore, it is of interest to document molecular docking data of E3 ubiquitin-protein ligase WWP1 with compounds ((Stigmasterol, Pyrazinamide, Vasicinone and Ethambutol)) from a medicinal plant Justicia adhatoda L for further consideration.

| S-EPMC8340721 | biostudies-literature

Molecular docking of selected phytocompounds with H1N1 Proteins.

Project description:The H1N1 influenza virus is a serious threat to human population. Oseltamivir and Zanamivir are known antiviral drugs for swine flu with observed side effects. These drugs are viral neuraminidase and hemagglutinin inhibitor prevents early virus multiplication by blocking sialic acid cleavage on host cells. Therefore, it is of interest to identify naturally occurring novel compounds to control viral growth. Thus, H1N1 proteins (neuraminidase and hemagglutinin) were screened with phytocompounds isolated from Tulsi plant (Ocimum sanctum L.) using molecular docking tools. This identified Apigenin as an alternative to Oseltamivir and Zanamivir with improved predicted binding properties. Hence, it is of interest to consider this compound for further in vitro and in vivo evaluation.

| S-EPMC4479056 | biostudies-literature

Justicia adhatoda cultivar:Malabar nut

Project description:Justicia adhatoda cultivar:Malabar nut Raw sequence reads

| PRJNA842169 | ENA

Antibacterial Activity of Green Synthesized Silver Nanoparticles Using Vasaka (Justicia adhatoda L.) Leaf Extract.

Project description:There is an increasing demand for silver nanoparticles due to its wide applicability in various area of biological science such as in field of antimicrobial and therapeutics, biosensing, drug delivery etc. To use in bioprocess the silver nanoparticles should be biocompatible and free from toxic chemicals. In the present study we report a cost effective and environment friendly route for green synthesis of silver nanoparticles using Vasaka (Justicia adhatoda L.) leaf extract as reducing as well as capping agent. This plant has been opted for the present study for its known medicinal properties and it is easily available. The biosynthesized silver nanoparticles are characterized by UV-Vis spectroscopy and TEM analysis. It is observed the nanoparticles are well shaped and the average particle size is 20 nm in the range of 5-50 nm. The antibacterial activity of these nanoparticles against Pseudomonas aeruginosa MTCC 741 has been measured by disc diffusion method, agar cup assay and serial dilution turbidity measurement assay. The results show green synthesized silver nanoparticles, using Vasaka leaf extract, have a potential to inhibit the growth of bacteria.

| S-EPMC4363258 | biostudies-literature

De novo transcriptome analysis of Justicia adhatoda reveals candidate genes involved in major biosynthetic pathway.

Project description:BackgroundJusticia adhatoda is an important medicinal plant traditionally used in the Indian system of medicine and the absence of molecular-level studies in this plant hinders its wide use, hence the study was aimed to analyse the genes involved in its various pathways.Methods and resultsThe RNA isolated was subjected to Illumina sequencing. De novo assembly was performed using TRINITY software which produced 171,064 transcripts with 55,528 genes and N50 value of 2065 bp, followed by annotation of unigenes against NCBI, KEGG and Gene ontology databases resulted in 105,572 annotated unigenes and 40,288 non-annotated unigenes. A total of 5980 unigenes were mapped to 144 biochemical pathways, including the metabolism and biosynthesis pathways. The pathway analysis revealed the major transcripts involved in the tryptophan biosynthesis with TPM values of 6.0903, 33.6854, 11.527, 1.6959, and 8.1662 for Anthranilate synthase alpha, Anthranilate synthase beta, Arogenate/Prephenate dehydratase, Chorismate synthase and Chorismate mutase, respectively. The qRT-PCR validation of the key enzymes showed up-regulation in mid mature leaf when compared to root and young leaf tissue. A total of 16,154 SSRs were identified from the leaf transcriptome of J. Adhatoda ,which could be helpful in molecular breeding.ConclusionsThe study aimed at identifying transcripts involved in the tryptophan biosynthesis pathway for its medicinal properties, as it acts as a precursor to the acridone alkaloid biosynthesis with major key enzymes and their validation. This is the first study that reports transcriptome assembly and annotation of J. adhatoda plant.

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Molecular docking analysis of compounds from Justica adhatoda L with the MUC1 oncoprotein.

Project description:The MUC1 oncoprotein is known to be linked with different types of cancer. Therefore, it is of interest to document the molecular docking analysis of compounds from Justica adhatoda L with the MUC1 oncoprotein. We report the structure based molecular binding features compounds such as amrinone, ethambutol, pyrazinamide and vasicoline the MUC1 oncoprotein for further consideration in drug discovery.

| S-EPMC8573461 | biostudies-literature

Molecular docking analysis of the BRCA1 protein with compounds from Justica adhatoda L.

Project description:BRCA1 is a human tumour suppression gene. Therefore, it is of interest to document the Molecular docking analysis data of the BRCA1 protein with compounds from Justica adhatoda L (adhatoda). We report that Amrinone, Hexadecanoic acid, Pyrazinamide & Vasicinone have acceptable binding features with the BRCA1 protein for further consideration.

| S-EPMC8573473 | biostudies-literature

In Silico Molecular Docking Studies of Phytocompounds From Coleus Amboinicus Against Glucokinase.

Project description:Diabetes is one of the most prevalent metabolic illnesses that can be fatal, and it is the ninth-largest cause of mortality worldwide. Even though there are effective hypoglycemic medications available for the treatment of diabetes, researchers continue to look for a medication that is more effective and has fewer adverse effects by focusing on various metabolic components such as enzymes, transporters, receptors. The enzyme Glucokinase (GCK), which is present mainly in the liver and beta cells of the pancreas, is involved in maintaining blood glucose homeostasis. Hence, the present in silico study is designed to determine the interaction between GCK and compounds (ligands) of Coleus amboinicus. In the current docking investigation, we discovered that important residues, including ASP-205, LYS-169, GLY-181, and ILE-225, significantly influence in ligand binding affinity. Docking tests of these compounds with target proteins revealed that this is a suitable molecule that docks well with the target of diabetes treatment. In conclusion, we believe that the compounds of caryophyllene have anti-diabetic activity based on the present study.

| S-EPMC9984118 | biostudies-literature

Molecular docking analysis of compounds from Justica adhatoda L with glycogen synthase kinase-3 β.

Project description:Type 2 diabetes mellitus (T2DM) is linked with Glycogen synthase kinase-3 β.Therefore, it is ofinterest to document molecular docking analysis data of compounds from Justica adhatoda L with glycogen synthase kinase-3 β. We report the binding features of ethambutol, pyrazinamide, stigmasterol and vasicoline with GSK-3 β.

| S-EPMC8573452 | biostudies-literature

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