In-<i>silico</i> docking studies of coumarin derivatives as caspase 8 and PDE4 antagonist

The current work intends to analyze Curcuma longa L and Cosmos caudatus extracts using LC-HRMS study, their prospective anti-cancer activity was determined through in silico molecular-docking. Extraction of Curcuma longa L and C. caudatus was carried out first. The resulted extracts were analyzed using LC-HRMS, in the positive ion detection. Using LC-HRMS analysis, many compounds were identified in the both extracts. The target compounds for Curcuma longa L extract was curcumin, and lutein was the target compound for Cosmos caudatus. The 3D molecular structures of curcumin and lutein were downloaded from PubChem database. The protein target was caspase-8 and was retrieved from Protein Data Bank. Caspase-8 protein were docked to curcumin and lutein, performing at HEX 8.0 program and visualized using Discovery Studio v19.1.0.18287. Interaction of curcumin and lutein on caspase-8 showed different patterns. Hydrophobic interactions, formation of hydrogen bonds, and van der Waals forces were shown in the interactions between protein and ligands. The interaction between curcumin, lutein, and the mixture of lutein-curcumin resulted in the LD50 values of 2000 mg/kg, 10 mg/kg, and 2000 mg/kg, respectively. These suggest that not only curcumin and lutein, but also complex of curcumin-lutein might possess capacity as anti-cancer agents.

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Metabolomic Profiles of Curcuma longa L and Cosmos caudatus Extracts and Their In-Silico Anti-cancer Activity

Safitri

Putri

Octavianty

et al. 2020

J. Phys.: Conf. Ser.

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Computational Method on Hydroxychloroquine and Azithromycin for SARS-CoV-2: Binding Affinity Studies

Vaishnav¹,

Banjare

Verma

et al. 2022

RJPT

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World is facing a new pandemic called covid-19SARS-CoV-2) since a year ago. Unfortunately there is no treatment for Covid 19 nowadays as well as no potential therapies has been developed to overcome from coronavirus pandemic. Some potential drug molecules with combination have ability to respond for covid19 virus. From the research it was found that the reduction of viral load can be treated with hydroxychloroquine and azithromycin combination. We evaluate the mode of interactions of hydroxychloroquine and azithromycin with the dynamic site of SARS-CoV-2 coronavirus main protease. Molecular Structure-based computational approach viz. molecular docking simulations were performed to scale up their affinity and binding fitness of the docked complex of novel SARS-CoV-2 coronavirus protease and hydroxychloroquine and azithromycin. The natural inhibitor N3 of novel SARS-CoV-2 coronavirus protease were exhibited highest affinity in terms of MolDock score (-167.203Kcal/mol), and hydroxychloroquine was found with lowest target affinity (-55.917 Kcal/mol).The amino acid residue cysteine 145 and histidine 41 is bound covalently and formed hydrogen bond interaction with SARS-CoV-2 inhibitor known as inhibitor N3 as such, hydroxychloroquine and azithromycin also formed hydrogen bond interaction. The binding patterns of the inhibitor N3 of SARS-CoV-2 coronavirus main protease could be used as a guideline for medicinal chemist to explore their SARS-CoV-2 inhibitory potential.

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Synthesis of Amino Menthol derivatives for Enhanced Antimicrobial and Anti-inflammatory activity using In-silico Design

Kamble,

Sabale,

Dhabarde

et al. 2024

RJPT

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The advent of multidrug-resistant bacteria has drawn attention to the need for innovative antimicrobials to treat life-threatening infections. The current study investigates the in-silico design and synthesis of new menthol derivatives to synthesize potent antibacterial and anti-inflammatory medicines. Menthol, a naturally occurring compound found in mint oils, has demonstrated various biological actions, like antimicrobial and anti-inflammatory properties. However, enhancing these activities through structural modification can lead to the development of more efficacious derivatives. The phenolic hydroxyl group of menthol was reacted with aromatic and aliphatic carboxylic acid in the presence of hydrochloric acid in dichloromethane to obtain novel derivatives of Menthol. In-silico design approaches such as molecular docking and computational chemistry were utilized to predict the binding affinity of the proposed menthol derivatives to important microbial and inflammatory targets. To optimize its interaction with target proteins, the menthol scaffold underwent key structural changes. The designed compounds were subjected to virtual screening against selected microbial targets, as well as anti-inflammatory targets, including cytokines and enzymes involved in inflammatory pathways. The results reveal promising interactions between the designed menthol derivatives and the selected targets, suggesting their potential as antimicrobial and anti-inflammatory agents. For antimicrobial activity (PDB ID: 4Q2W and PDB ID: 9LYZ) which demonstrated potential binding affinity between -6.9 to -7.3kcal/mol and -6.9kcal/mol to -7.6 kcal/mol respectively while compared with Gentamycin as a reference drug which showed binding affinity -6.2 kcal/mol and -6.7kcal/mol respectively and for anti-inflammatory activity PDB ID: 1CX2 demonstrated potential binding affinity between -9.2kcal/mol to -7.9 kcal/mol compared with Ibuprofen as reference drug which showed binding affinity -7.1kcal/mol. Furthermore, ADMET properties (Absorption, Distribution, Metabolism, Excretion and Toxicity) of the derived molecules had been anticipated to assess their drug-likeness and safety profiles. This in-silico method reveals insightful information about the possible medical uses of new menthol compounds. The proposed compounds require further experimental validation and synthesis to establish their biological properties and provide the path for the development of new antimicrobial and anti-inflammatory molecules derived from menthol.

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In-silico docking studies of coumarin derivatives as caspase 8 and PDE4 antagonist

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Metabolomic Profiles of Curcuma longa L and Cosmos caudatus Extracts and Their In-Silico Anti-cancer Activity

Metabolomic Profiles of Curcuma longa L and Cosmos caudatus Extracts and Their In-Silico Anti-cancer Activity

Computational Method on Hydroxychloroquine and Azithromycin for SARS-CoV-2: Binding Affinity Studies

Synthesis of Amino Menthol derivatives for Enhanced Antimicrobial and Anti-inflammatory activity using In-silico Design

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