Synthesis Characterization and Molinspiration Analysis, Anti-bacterial activity of Novel 2,4,6-tri Substituted Pyrimidines

Bai, Sugali Brahmani; Geethavani, Meka; Chintakunta, Ramakrishna

doi:10.5530/jyp.2022.14.33

Cited by 5 publications

(2 citation statements)

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“…The analysis of drug-like properties for natural antibacterial compounds was conducted using the Molinspiration (Bai et al 2022 ) which requires input in the form of compound smiles. These online server was employed to predict the molecular properties and bioactivity of compounds exhibiting high affinity.…”

Section: Methodsmentioning

confidence: 99%

Antibacterial potential of Propolis: molecular docking, simulation and toxicity analysis

Islam,

Hussain,

Shujaat

et al. 2024

AMB Expr

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The issue of antibiotic resistance in pathogenic microbes is a global concern. This study was aimed to explore in silico and in vitro analysis of the antibacterial efficacy of different natural ligands against bacterial activity. The ligands included in the study were Propolis Neoflavanoide 1, Carvacrol, Cinnamaldehyde, Thymol, p-benzoquinone, and Ciprofloxacin (standard drug S*). The outcomes of molecular docking revealed that Propolis Neoflavaniode-1 showed a highly significant binding energy of − 7.1 and − 7.2 kcal/mol for the two gram-positive bacteria, as compared to the gram-negative bacteria. All ligands demonstrated acute toxicity (oral, dermal), except for Propolis Neoflavanoide 1 and S* drugs, with a confidence score range of 50–60%. Using a molecular dynamic simulation approach, we investigated Propolis Neoflavaniode-1’s potential for therapeutic use in more detail. An MD simulation lasting 100 ns was performed using the Desmond Simulation software to examine the conformational stability and steady state of Propolis Neoflavaniode-1 in protein molecule complexes. Additionally, in vitro studies confirmed the antimicrobial activity of Propolis Neoflavaniode 1 by increasing the zone of inhibition against Gram-positive bacteria, p < 0.005 as compared to gram-negative bacteria. This study revealed the promising antibacterial efficacy of Propolis Neoflavaniode 1, demonstrated through robust in silico analyses, minimal toxicity, and confirmed in vitro antimicrobial activity, suggesting its potential as a viable alternative to combat antibiotic resistance.

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Section: Methodsmentioning

confidence: 99%

Antibacterial potential of Propolis: molecular docking, simulation and toxicity analysis

Islam,

Hussain,

Shujaat

et al. 2024

AMB Expr

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show abstract

“…Oral medicines must exhibit drug-like qualities to be considered pharmacologically consistent with their bioactivity score. We utilized the Molinspiration Cheminformatics software (cgi/properties) [42] to analyze the bioactivity score of our screened compounds encompassing enzyme inhibitors, kinase inhibitors nuclear receptor ligands, protease inhibitors, G proteincoupled receptor (GPCR) ligands, and ion channel modulators.…”

Section: Prediction Of Toxicological Propertiesmentioning

confidence: 99%

Identification of dual inhibitors for EGFR(T790M/C797S) and VEGFR-2 in Non-Small Cell Lung Cancer from Moringa oleifera derived phytochemicals: An In-silico Approach

Munna,

Tusar,

Shanta

et al. 2024

Preprint

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Non-small-cell lung cancer (NSCLC) is the leading cause of cancer-related mortality on a global scale for both men and women. At present, the treatment of NSCLC involves the use of tyrosine kinase inhibitors (TKIs), which specifically target EGFR. However, resistance mechanisms like the emergence of T790M and C797S EGFR mutations and increased expression of VEGFR-2 often impede the efficacy of various generations of TKIs. Thus, EGFR and VEGFR-2 offer a great opportunity to treat NSCLC through the development of multi-targeted drugs. Our study aims to identify potential inhibitors by thoroughly evaluating the biological activity of M. oleifera-derived compounds that could serve as novel dual inhibitors of EGFR(T790M/C797S) and VEGFR-2, resulting in a synergistic inhibitory effect on these signaling pathways. We identified five potential phytocompounds from M. oleifera (hesperetin, gossypetin, quercetagetin, gallocatechin, and epigallocatechin) that showed significant binding affinity in virtual screening and multi-stage molecular docking analysis with remarkable drug-likeness and ADMET properties. These selected drug candidates also strongly bound and stayed stable with the receptors during the 200 ns MD simulation and MM-GBSA calculation. These findings indicate that these therapeutic candidates have the capacity to precisely target both EGFR and VEGFR-2 and can potentially act on both of these pathways as a single agent.

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Exploring host epigenetic enzymes as targeted therapies for visceral leishmaniasis: in silico design and in vitro efficacy of KDM6B and ASH1L inhibitors

Dutta,

Qamar,

Kushavah

et al. 2024

Mol Divers

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Synthesis Characterization and Molinspiration Analysis, Anti-bacterial activity of Novel 2,4,6-tri Substituted Pyrimidines

Cited by 5 publications

References 0 publications

Antibacterial potential of Propolis: molecular docking, simulation and toxicity analysis

Antibacterial potential of Propolis: molecular docking, simulation and toxicity analysis

Identification of dual inhibitors for EGFR(T790M/C797S) and VEGFR-2 in Non-Small Cell Lung Cancer from Moringa oleifera derived phytochemicals: An In-silico Approach

Exploring host epigenetic enzymes as targeted therapies for visceral leishmaniasis: in silico design and in vitro efficacy of KDM6B and ASH1L inhibitors

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