In Silico analysis of compounds characterized fromPseudarthria viscida root with TNF

Abstract

Tumour necrosis factor is a polypeptide cytokine involved in inflammation and the acute phase response. TNF-alpha is present in larger quantities in persons with rheumatoid arthritis. Direct inhibition of TNF-α by the commercial biological agents has produced significant advances in rheumatoid arthritis treatment and validated the extra-cellular inhibition of this proinflammatory cytokine as an effective therapy. However, viable leads molecule that inhibits TNF-α have not been reported . Bioinformatics is seen as an emerging field with the potential to significantly improve how drugs are found brought to the clinical trials and eventually released to the marketplace. Computer-Aided Drug Design (CADD) is a specialized discipline that uses computational methods to stimulate drug-protein interaction. Discovery studio 2.1 provides a set of protocols for predicting and analyzing the interaction between protein and ligands. Molecular Docking experiments were carried out for the compounds identified from Pseudarthria viscida root extract with TNF-alpha using Accelry's DISCOVERY STUDIO 2.1. Docking is a method which predicts the preferred orientation of one molecule to a second when bound to each other to form a stable complex. Out of 13 compounds characterized from Pseudarthria viscida, only one of them docked with Tumour necrosis factor α.

In Vitro, In Silico, and In Vivo Studies ofCardamine hirsutaLinn as a Potential Antidiabetic Agent in a Rat Model

“…FTIR analysis was performed on the plant extract to identify any potential bonding with bends and stretching of different chemical groups in the extract which was confirmed due to presence of characteristic peaks of phenols, alkaloids, sulfur-containing compounds, olefins, alkanes, alcohols, and alkyl halides. The presence of such groups with bends and stretches in FTIR data of plant extracts was also evident from previous studies . Polyphenols such as monacolin K, pectolinarin, and gingerol with antidiabetic activity have the potential to block glucoside hydrolases due to their capacity to link with proteins.…”

“…The presence of such groups with bends and stretches in FTIR data of plant extracts was also evident from previous studies. 48 Polyphenols such as monacolin K, pectolinarin, and gingerol with antidiabetic activity have the potential to block glucoside hydrolases due to their capacity to link with proteins. Moreover, these compounds can boost antioxidant defenses, increase glucokinase activity, and reduce lipid peroxidation along with the increase in insulin release.…”

Molecular docking and ADME-toxicity studies of potential compounds of medicinal plants grown in Indonesia as an anti-rheumatoid arthritis

“…TNF-α has an ability to induce a variety of signaling pathways of the immune system and responsible for the tissue inflammation. An inhibition of TNF-α would suppress the function of macrophages and T-cells, and reduce the development of inflammation as well [5] [6]. TNF-α also generates the production of other pro-inflammatory cytokines such as IL-1 and IL-6.…”

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“…In current years, studies have required out polypharmacological compounds performing on multiple targets against complex (multifactorial) diseases, such as cancer, neurodegenerative disease, and certain infections. One of the computational tools used in research for multifunctional drugs is Molecular Docking [25].Docking simulation providing additional information about the possibilities of the inhibitory potential of the compounds against the targets [26]. Molecular docking exhibited that the different ligands docked with different region of the protein indicating that slight alterations in ligand structure leads to completely different protein-ligand interaction.Docking result also showed that Zerumbone and Gingiberol indicate that these compounds are most potent component of ginger as ligand.…”