Synthesis, biological evaluation, and pharmacokinetic profiling of benzophenone derivatives as tumor necrosis factor-alpha and interleukin-6 inhibitors

Bandgar, B. P.; Hote, Baliram S.; Gangwal, Rahul P.; Sangamwar, Abhay T.

doi:10.1007/s00044-011-9856-1

Cited by 6 publications

(5 citation statements)

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“…Later, in 2011, Sangamwar and co-workers synthesized a new series of benzophenone derivatives and studied their TNF-α and IL-6 inhibitory activities. 50 These molecules were synthesized by bromination of 1,3,5-trimethoxy benzene using bromine water in glacial acetic acid. Further, via Friedel-Crafts acylation, the desired benzophenones were synthesized as shown in Scheme 7.…”

Section: Anti-inflammatory Activitymentioning

confidence: 99%

“…62 These molecules were tested for their antileukemic activities against two human leukemic cell lines (K562 and CEM) using MTT assays. All the synthesized compounds were found to have good IC 50 it involves benzoylation, Fries rearrangement, esterification, and an alkaline hydrolysis coupling reaction using TBTU/ lutidine, followed by an acid-mediated cyclization step. These compounds were evaluated for their cytotoxic and antiproliferative effects against Ehrlich ascites carcinoma (EAC).…”

Section: Anti-cancer Activitymentioning

confidence: 99%

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Benzophenone: a ubiquitous scaffold in medicinal chemistry

Surana¹,

Chaudhary²,

Diwaker³

et al. 2018

Med. Chem. Commun.

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Section: Anti-inflammatory Activitymentioning

confidence: 99%

Section: Anti-cancer Activitymentioning

confidence: 99%

Benzophenone: a ubiquitous scaffold in medicinal chemistry

Surana¹,

Chaudhary²,

Diwaker³

et al. 2018

Med. Chem. Commun.

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“…Drug-like behaviour of the potential leads was assessed by analysing pharmacokinetic parameters required for ADME using QikProp 3.2 24 . QikProp is frequently used in in-silico screening studies for ADME analysis of potential leads 25 . QikProp properties for the final hits were calculated.…”

Section: Figure 6: Schematization Of the Vs Workflowmentioning

confidence: 99%

Untitled

2013

IJPSR

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Topoisomerase enzymes are highly expressed in cells which undergo rapid multiplication. Inhibition of this enzyme represents a potential therapeutic approach for diseases such as cancer. In order to understand the structure activity correlation of 2, 4, 6 pyridine based topoisomerase inhibitor, we have carried out a combined pharmacophore modelling, 3D-QSAR studies, molecular docking and virtual screening studies. A five point pharmacophore with hydrogen bond acceptor (A), hydrogen bond donor (D) and three aromatic rings (R 5, R 6, R 7) was used to derive a predictive atom based 3d-qsar model. The generated model had showed good correlation coefficient for training set and test set (R 2 =0.91and Q 2 =0.827). It was also validated using enrichment factor (EF) and goodness of hit score (GH score) and was used for virtual screening of compounds from "zinc drug like database". Docking study of the hits retrieved from virtual screening revealed the binding affinity of these inhibitors at the active site of topoisomerase enzyme. In silico ADME predictions was also performed. These findings provide a set of guidelines for designing compounds with better topoisomerase inhibitory potential.

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“…Top virtual hits were showing numerous π-π interactions, most notably with Lys27 and Arg83 residue in the hydrophobic pocket. The molecules were further screened for ADMET properties using Accelrys Discovery Studio2.5 [17] and Derek2.0 [18]. The synthetic accessibility of 34 prioritized designed virtual hits after ADMET analysis was evaluated by SYLVIA software.…”

Section: Molecular Dockingmentioning

confidence: 99%

Structure based de novo design of IspD inhibitors as anti-tubercular agents

et al. 2012

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Abstract:Tuberculosis is one of the leading contagious diseases, caused by Mycobacterium tuberculosis. Despite improvements in anti-tubercular agents, it remains one of the most prevalent infectious diseases worldwide, responsible for a total of 1.6 million deaths annually. The emergence of multidrug resistant strains highlighted the need of discovering novel drug targets for the development of anti-tubercular agents. 2-C-methyl-D-erythritol-4-phosphate cytidyltransferase (IspD) is an enzyme involved in MEP pathway for isoprenoid biosynthesis, which is considered as an attractive target for the discovery of novel antibiotics for its essentiality in bacteria and absence in mammals. In the present study, we have employed structure based drug design approach to develop novel and potent inhibitors for IspD receptor. To explore binding affinity and hydrogen bond interaction between the ligand and active site of IspD receptor, docking studies were performed. ADMET and synthetic accessibility filters were used to screen designed molecules. Finally, ten compounds were selected and subsequently submitted for the synthesis and in vitro studies as IspD inhibitors.

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Synthesis, biological evaluation, and pharmacokinetic profiling of benzophenone derivatives as tumor necrosis factor-alpha and interleukin-6 inhibitors

Cited by 6 publications

References 27 publications

Benzophenone: a ubiquitous scaffold in medicinal chemistry

Benzophenone: a ubiquitous scaffold in medicinal chemistry

Untitled

Structure based de novo design of IspD inhibitors as anti-tubercular agents

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