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

Mathada, Basavarajaiah Suliphuldevara; Basha, N. Jeelan; Karunakar, Prashantha; Periyasamy, Ganga; Somappa, Sasidhar B.; Javeed, Mohammad; Vanishree, S.

doi:10.1016/j.molstruc.2022.134356

Cited by 19 publications

(9 citation statements)

References 37 publications

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“…In our recent studies on potent anti-inflammatory hybrids of embelin, we have shown compounds (6-9) displayed strong inhibition for COX-2 and SARS-CoV2 protease when compared to parent molecule embelin at micromolar concentration (Table 2). [98] More recently, Mi et al investigated the anti-inflammatory activity of Ginsenoside compound K (10) nanoparticles (CS-CK-AuNPs). These nanoparticles CS-CK-AuNPs exhibited inhibitory potential for NO production and cytokines (IL-1β, IL-6, and TNF-α) through the inhibition of the nuclear factor-kappa B (NF-kB) pathway (Figure 9).…”

Section: Recent Reports On Natural Products As Anti-inflammatory Agentsmentioning

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: Recent Reports On Natural Products As Anti-inflammatory Agentsmentioning

confidence: 99%

“…In our recent studies on potent anti‐inflammatory hybrids of embelin, we have shown compounds ( 6 – 9 ) displayed strong inhibition for COX‐2 and SARS‐CoV2 protease when compared to parent molecule embelin at micromolar concentration (Table 2). [98] …”

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

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“…The main goal of this study is to estimate the pharmacokinetic characteristics of the substances under investigation. Table-5 showed the expected drug-likeness pro les of freshly synthesized compounds, as well as ADMET characteristics [29,30].…”

Section: Molecular Docking Studiesmentioning

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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“…Mani et al recent review [16] summarized the available indole-derived AhR ligands includes information on natural and dietary substances, synthetic substances, including drugs utilized in clinical study, endogenous intermediary metabolites, and catabolites produced by human microbiota. In light of the aforementioned findings and as part of our ongoing research, [17][18][19][20][21][22][23][24][25][26][27][28][29][30][31] it is suggested that the current review provide a general overview of the various research initiatives taking place in this expanding field. Additionally, the review's notch provides information on recent investigations of biologically requisite indole derivatives.…”

Section: Introductionmentioning

confidence: 99%

The Multi‐Pharmacological Targeted Role of Indole and its Derivatives: A review

Mathada¹,

Yernale

Basha³

2023

ChemistrySelect

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Heterocycles are a privileged motif that appears as a momentous objective in medicinal chemistry. An important class of compounds for drug discovery and design is indole and its derivatives, which have been examined for a variety of biological activities. Therefore, it is noteworthy in the modern progress of synthetic, medicinal chemistry; the last decade has been onlooker with a multitude of reports on several indole derivatives corroborating these chemical entities to be a renowned target for the discovery of new drugs. The current study includes brief natural sources of indole, and a new range of commercially available indole‐based drugs. Additionally, this review discusses the numerous facets of the structure‐activity relationship study (SARs) and provides information about the varied pharmacological effects of indole derivatives. The literature data presented for the anti‐pharmacological agents herein covers largely from the year 2015 to mid of 2022.

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

Cited by 19 publications

References 37 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

The Multi‐Pharmacological Targeted Role of Indole and its Derivatives: A review

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