Design, Spectral analysis, DFT calculations, antimicrobial, anti-TB, antioxidant activity and molecular docking studies of novel bis-benzoxazines with cytochrome c peroxidase

Yernale, Nagesh Gunavanthrao; Javeed, Mohammad; Basha, Jeelan N.; Prashantha, K.; Nithin, R.; Thanushree, P.R.; Vivekananda, S.; Gowda, Siri S.; Punarva, H.B.; Mathada, Basavarajaiah Suliphuldevara

doi:10.1016/j.molstruc.2022.132977

Cited by 23 publications

(8 citation statements)

References 36 publications

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“…Heterocycles have been known for their diverse biological potential including anti-inflammatory properties. [107][108][109] This review covers recent reports on the anti-inflammatory potential of pyrimidines, indole, pyrrole, and pyrazole majorly, and other potent miscellaneous heterocycles. The present review provides comprehensive information on the anti-inflammatory activity of pyrazole, pyrimidines, pyrrole, and indole.…”

Section: Synthetic Compounds: Pyrimidines Indole Pyrazole and Miscell...mentioning

confidence: 99%

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Small Molecules as Anti‐inflammatory Agents: Molecular Mechanisms and Heterocycles as Inhibitors of Signaling Pathways

Basha¹

2023

ChemistrySelect

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Cancer and inflammation interlink with many pathways. Millions of people died because of these two disorders. Major pathways that cause both inflammation and cancer are STAT3, NF‐κB, COX, and histone acetylation. However, these are the target for medicinally potent heterocycles such as pyrimidines, indole, and pyrazole. Many NSAIDs reported in the literature belong to both natural and synthetic molecules. This review encompasses molecular mechanisms for inflammation, NSAIDs derived from natural sources and synthetic methods, and recent reports on heterocycles as potent anti‐inflammatory agents and their significance in cancer treatment. Literature for the study, accomplished from 2019 to 2022.

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Section: Synthetic Compounds: Pyrimidines Indole Pyrazole and Miscell...mentioning

confidence: 99%

“…Heterocycles have been known for their diverse biological potential including anti‐inflammatory properties [107–109] . This review covers recent reports on the anti‐inflammatory potential of pyrimidines, indole, pyrrole, and pyrazole majorly, and other potent miscellaneous heterocycles.…”

Section: Small Molecules As Potent Anti‐inflammatory Agentsmentioning

confidence: 99%

Small Molecules as Anti‐inflammatory Agents: Molecular Mechanisms and Heterocycles as Inhibitors of Signaling Pathways

Basha¹

2023

ChemistrySelect

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“…The use of DMSO in the formulation of the test solution has been found to not affect the test organisms in blank tests. Gentamycin, Fluconazole and Clotrimazole drugs used for antibacterial, antifungal and antidermatophytic activity respectively, were used to compare the results under identical settings [33,34].…”

Section: Antimicrobial Activitymentioning

confidence: 99%

Design, Synthesis, Spectral analysis, Drug likeness prediction, and molecular docking investigations of new naphtho[2,1-b]furan encompassing pyrimidines as potential antimicrobial agents

L¹,

Mathada²,

2023

Preprint

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In view of the extremely important biological and medicinal properties of napthofurans, the synthesis of these heterocycles has fascinated the interest of medicinal and organic chemists. Keeping this in mind, we herein reporting synthesis, and antimicrobial evaluation of 4-N-aryl -naphtho[2,1-b]furo[3,2-d] pyrimidines 5 (a-l). Structures of these synthesized compounds were confirmed by spectral analysis like IR, NMR and Mass spectrometry. The In vitro antimicrobial activities were reported for the all compounds 5 (a-l). The compounds 5e and 5f exhibited excellent antibacterial, antifungal and antidermatophytic activities against tested pathogens at MIC 3.125, and 3.125g/ml respectively. Furthermore, molecular docking studies of these compounds against Staphylococcus aureus tyrosyl-tRNA synthetase (PDB ID: 1JIJ), S. Aureus Gyrase (PDB ID: 2XCT) and SARS-CoV-2 Omicron (PDB ID: 7TOB), revealed the potential binding mode of the ligands to the site of the appropriate targets. Finally, drug likeness and structures activity relationship studies also disclosed.

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“…Their result suggests that these compounds exhibited significant X-linked inhibitors of apoptosis protein (which plays a critical role in cell death and inflammation) inhibition and apoptosis in various cancer cell lines, which is probably independent of inhibition [ 11 , 12 ]. In view of these findings and with the continuation of our research work on biologically active molecules [13] , [14] , [15] , [16] , [17] , [18] , [19] , [20] , [21] , [22] , [23] , [24] , [25] , [26] , we herein were reporting the synthesis of embelin synthetic hybrids as cyclooxygenase inhibitors and molecular docking studies with SARS-CoV-2 omicron protease & cyclooxygenase enzyme. Initially, embelin was isolated from Embelia ribes fruit by our early reported method.…”

Section: Introductionmentioning

confidence: 99%

Investigation of embelin synthetic hybrids as potential COVID-19 and COX inhibitors: Synthesis, spectral analysis, DFT calculations and molecular docking studies

Mathada¹,

Basha²,

Karunakar

et al. 2023

Journal of Molecular Structure

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Design, Spectral analysis, DFT calculations, antimicrobial, anti-TB, antioxidant activity and molecular docking studies of novel bis-benzoxazines with cytochrome c peroxidase

Cited by 23 publications

References 36 publications

Small Molecules as Anti‐inflammatory Agents: Molecular Mechanisms and Heterocycles as Inhibitors of Signaling Pathways

Small Molecules as Anti‐inflammatory Agents: Molecular Mechanisms and Heterocycles as Inhibitors of Signaling Pathways

Design, Synthesis, Spectral analysis, Drug likeness prediction, and molecular docking investigations of new naphtho[2,1-b]furan encompassing pyrimidines as potential antimicrobial agents

Investigation of embelin synthetic hybrids as potential COVID-19 and COX inhibitors: Synthesis, spectral analysis, DFT calculations and molecular docking studies

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