Design, synthesis and in silico prediction of drug-likeness properties of new ortho, meta and para-(2-cyano-3-(3,5-di-tert-butyl-4-hydroxyphenyl)acrylamido)benzoic acids

Kuchana, Madhavi; Bhavani, K.

doi:10.7324/japs.2021.110805

Cited by 3 publications

(4 citation statements)

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“…Benzimidazole-based Schiff bases were obtained as 2-(4-aminophenyl)benzimidazole by refluxing p-aminobenzoic acid with o-phenylenediamine in an acidic medium, which, upon reaction with aromatic aldehydes under reflux in methanol, gave the resultant 2-substituted benzimidazole-based Schiff bases [106] (Scheme 4). The synthesis of novel PABA was achieved by condensing cyanoacetyl aminobenzoic acids with the tertbutylhydroxybenzaldehyde [107]. Scheme 4 shows the routes for the synthesis of PABA derivatives having anti-inflammatory potential.…”

Section: Synthesis Of Anti-inflammatory Agentsmentioning

confidence: 99%

“…Noticeable analgesic and anti-inflammatory effects were seen in some of the targeted benzimidazole Schiff bases [106]. The phenylacrylamide core-based compounds with butyl-4-hydroxy group on a phenyl ring and benzoic acid were vital for drug-likeness properties as well as for bioactivity as nuclear receptor ligands [107].…”

Section: Anti-inflammatory Activitiesmentioning

confidence: 99%

“…Synthetic routes of p-aminobenzoic acid derivatives having anti-inflammatory potential (adapted from ref [102][103][104][106][107][108]…”

mentioning

confidence: 99%

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Novel Para-Aminobenzoic Acid Analogs and Their Potential Therapeutic Applications

Haroon,

Farwa,

Arif

et al. 2023

Biomedicines

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A “building block” is a key component that plays a substantial and critical function in the pharmaceutical research and development industry. Given its structural versatility and ability to undergo substitutions at both the amino and carboxyl groups, para-aminobenzoic acid (PABA) is a commonly used building block in pharmaceuticals. Therefore, it is great for the development of a wide range of novel molecules with potential medical applications. Anticancer, anti-Alzheimer’s, antibacterial, antiviral, antioxidant, and anti-inflammatory properties have been observed in PABA compounds, suggesting their potential as therapeutic agents in future clinical trials. PABA-based therapeutic chemicals as molecular targets and their usage in biological processes are the primary focus of this review study. PABA’s unique features make it a strong candidate for inclusion in a massive chemical database of molecules having drug-like effects. Based on the current literature, further investigation is needed to evaluate the safety and efficacy of PABA derivatives in clinical investigations and better understand the specific mechanism of action revealed by these compounds.

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Section: Synthesis Of Anti-inflammatory Agentsmentioning

confidence: 99%

Section: Anti-inflammatory Activitiesmentioning

confidence: 99%

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Novel Para-Aminobenzoic Acid Analogs and Their Potential Therapeutic Applications

Haroon,

Farwa,

Arif

et al. 2023

Biomedicines

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“…BAS analysis suggests the compound's overall ability to be a potent drug candidate. Molinspiration (30) software was used to predict the drug score of selected phytocompounds concerning many human receptors such as GP-CRs, kinases, nuclear receptors, ion channels, proteases and enzymes. In general, the higher the activity score, the greater the chance of the compound being active (31).…”

Section: Bioactivity Score (Bas) Predictionmentioning

confidence: 99%

Elucidation of the inhibitory potential of flavonoids against PKP1 protein in non-small cell lung cancer

Pandey¹,

Khan²,

Chauhan³

et al. 2022

Cell Mol Biol (Noisy-le-grand)

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Natural Flavonoids as Primary Amoebic Meningoencephalitis Inhibitor: Virtual Screening, Molecular Docking, MD Simulation, MMPBSA, Density Functional Theory, Principal Component, and Gibbs Free Energy Landscape Analyses

Saha,

Prinsa,

Kawsar

2024

Chemistry & Biodiversity

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Flavonoids have been showing diversified bioactivities. Primary amoebic meningoencephalitis is a brain inflammation caused by Naegleria fowleri brain eating amoeba. In this manuscript, we selected 93 flavonoids by extensive literature survey and 83 flavonoids passed drug likeness parameter. Selected flavonoids were molecular docked against primary amoebic meningoencephalitis Naegleria fowleri CYP51 receptor considering voriconazole as standard. Beta naphthoflavone, abyssinone I, abyssinone III showed maximum docking scores of ‐10.9 kcal/mol, ‐10.7 kcal/mol, and ‐10.6 kcal/mol, respectively whereas voriconazole showed docking scores of ‐7.6 kcal/mol. MD simulation data showed that RMSD values attained almost a static value during the simulation and all nearest interacting amino acid residues were fluctuated within limit. MMPBSA data of beta naphthoflavone abyssinone I, abyssinone III, and voriconazole showed free binding energies of ‐82.755 kJ/mol, ‐1924.193 kJ/mol, ‐1890.335 kJ/mol, and ‐540.141 kJ/mol, respectively. FMO analysis showed abyssinone III was the chemically reactive molecule and beta naphthoflavone showed maximum electrophilicity. MEP analysis portrayed possible nucleophilic‐electrophilic attack areas of the structures. PCA and FEL analysis data confirmed the stable conformations between flavonoids and receptor. Abyssinone I and III showed non toxic behavior. These data confirmed that if we repurpose these flavonoids against primary amoebic meningoencephalitis, it will be beneficial for mankind.

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Design, synthesis and in silico prediction of drug-likeness properties of new ortho, meta and para-(2-cyano-3-(3,5-di-tert-butyl-4-hydroxyphenyl)acrylamido)benzoic acids

Abstract: Design, synthesis and in silico prediction of drug-likeness properties of new ortho, meta and para- (2-cyano-3-(3,5-di-tert-butyl-4hydroxyphenyl)acrylamido)benzoic acids

Cited by 3 publications

References 1 publication

Novel Para-Aminobenzoic Acid Analogs and Their Potential Therapeutic Applications

Novel Para-Aminobenzoic Acid Analogs and Their Potential Therapeutic Applications

Elucidation of the inhibitory potential of flavonoids against PKP1 protein in non-small cell lung cancer

Natural Flavonoids as Primary Amoebic Meningoencephalitis Inhibitor: Virtual Screening, Molecular Docking, MD Simulation, MMPBSA, Density Functional Theory, Principal Component, and Gibbs Free Energy Landscape Analyses

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