A Chalcone Annulated Pyrazoline Conjugates as a Potent Antimycobacterial Agents: Synthesis and in Silico Molecular Modeling Studies

Prabha, T; Aishwaryah, P; Manickavalli, E; Chandru, R; Arulbharathi, G; Anu, A. S.; Sivakumar, T.

doi:10.5958/0974-360x.2019.00663.2

Cited by 10 publications

(6 citation statements)

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“…The active site of the binding pocket was selected with the help of the MOE site finder tool. For docking simulations, the placement was set as a triangular matcher, the number of retaining was set at 10, and the refinement was set as a forcefield on the MOE suite to generate 10 poses of each target ligand confirmation (Prabha et al, 2019). The most appropriate docked ligand target structure was selected on the basis of higher Sscore and root mean square deviation (RMSD) values.…”

Section: Molecular Dockingmentioning

confidence: 99%

Discovery of toll-like receptors 7 (TLR7) antagonists to minimise the risk of COVID infection in rheumatoid arthritis via virtual screening approaches

Dakshinesh¹,

Selvinthanuja²,

Dharanikumar³

et al. 2022

J. Phytonanotech. Pharmaceut. Sci.

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Understanding COVID-19 pathophysiology in rheumatoid arthritis is crucial for a better understanding of the disease and the development of more effective treatments. TLR7 recognises pathogenic singlestranded RNAs (ssRNAs) and plays a crucial role in the innate immune response to viral infections and autoimmune disorders. Recent evidence has suggested that selective, specific antagonists for TLR7 might be more beneficial in certain diseases, such as rheumatoid arthritis (RA). Thus, the use of novel small molecule TLR7 inhibitors with a larger safety window and differentiated selectivity may potentially have significant clinical utility in COVID infection with RA condition. Herein, we review efforts to develop novel TLR7 antagonists. According to current findings, repurposing existing available compounds will result in more effective functioning than using newly designed medications. Based on this fact, we used natural compounds, and a computational study has been conducted. This comprises the screening of these drugs' binding affinity with TLR7, which is upregulated in COVID infection as well as the RA condition. The results show that the top six scores achieved by toll-like receptors (PDB ID: 6LW1) are, viz., -13.8036, -13.4501, -13.3095, -12.5435, -11.4339, and -10.5996, for ZINC08635349, ZINC12602116, ZINC08635473, ZINC08635326, ZINC08635431, and ZINC20112269, Thus, the compounds discovered through the use of various softwares can possibly be used for the management of rheumatoid arthritis during and after COVID infection. Hence, we can conclude that these molecules show good activity in reducing the activity of TLR7.

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Section: Molecular Dockingmentioning

confidence: 99%

Discovery of toll-like receptors 7 (TLR7) antagonists to minimise the risk of COVID infection in rheumatoid arthritis via virtual screening approaches

Dakshinesh¹,

Selvinthanuja²,

Dharanikumar³

et al. 2022

J. Phytonanotech. Pharmaceut. Sci.

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“…The completion of the reaction was monitored by TLC (Hexane: Methanol (9:1), later the mixture was cooled and poured into crushed ice to get the chalcone annulated pyrazoline conjugates as a inal product. The precipitate obtained was iltered, washed and recrystallized using absolute ethanol (Prabha et al, 2019;Kiruthiga et al, 2018). (Scheme 1) Substitution pattern for R= P1: 2-Chloro benzaldehyde; P2: 4-Chloro benzaldehyde; P3: Pdimethyl amino benzaldehyde; P4: 2-Chloro, 4dimethyl amino benzaldehyde; P5: Nitro benzaldehyde; P6: Vanillin; P7: Anisaldehyde.…”

Section: Synthesis Of Pyrazoline Conjugatesmentioning

confidence: 99%

“…After the ring closure, the CH proton of pyrazoline showed at around δ 5.81-6.02 ppm. (Prabha et al, 2019).…”

Section: Synthesismentioning

confidence: 99%

“…Owing to multidrugresistant pathogens there are many antibiotics have been questionable in current medical ield (Prabha et al, 2019). On the other hand, the antibiotics have both the immune-modulatory and antiin lammatory properties (Andre, 2010).…”

Section: Introductionmentioning

confidence: 99%

“…(Sahoo et al, 2017) These chalcone derived heterocyclics compounds possess to have a wide range of pharmaceutical importance which includes antibacterial, antifungal, antiviral, antiparasitic, antitubercular, herbicidal, fungicidal, analgesic, antioxidant, antipyretic, insecticidal, anticancer, antitumor, antidiabetic, anticonvulsant, antidepressant, and anti-in lammatory agents (Kumar et al, 2009). In this context, and because of our long-standing interest in the chemistry of the privileged chalcone annulated pyrazoline scaffold (Prabha et al, 2019), the study encouraged us to further explore the pyrazoline motif as an active pharmacophore to exploit its anti-in lammatory and antibacterial property. A traditional synthesis involves the base-catalyzed aldol condensation reaction of ketones and aldehydes to give α,β-unsaturated ketones (chalcones), which undergo a subsequent cyclization reaction with hydrazines affording pyrazolines.…”

Section: Introductionmentioning

confidence: 99%

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Dual evaluation of some novel chalcone annulated pyrazolines as anti-inflammatory and antimicrobial agents via in-silico target study on cyclooxygenase-2

Prabha¹,

Selvaraj

Selvamani³

et al. 2019

ijrps

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A novel series of chalcone bearing pyrazoline moieties were (P1 to P7) synthesized and characterized by various analytical techniques. The anti-inflammatory studies showed the compounds P1, P2, P5, and P6 have produced the noteworthy inhibition on protein denaturation (81.39 - 96.57 %) when compared to standard 98.17% whereas, the antiproteinase activity was in the range of 84.55- 90.44 % when compared to the standard, 95.95 %. The compounds, P1, P2, P5 (2-Cl, 4- Cl & -NO2 substituent) bearing electron-withdrawing groups and the compounds P3 & P6 (4-N(CH3)2 & -OH substituent) possessing electron-donating group in its phenyl ring system exhibited the prominent activity. Further, to explore the molecular mechanism, the in-silico docking study against COX-2 enzyme was performed. The compounds were also screened for their antibacterial activities. Among them, the compounds P1, P2, P3, P5 and P6 showed the significant antibacterial activity against both gram-positive and gram-negative pathogen such as, Bacillus cereus, Staphylococcus aureus, Serratia marcescens and Staphylococcus typhi with maximum zone of inhibition within the range of 12-14 mm and 19-25 mm for 100 and 200 µg/ml concentrations respectively when compared to that of standard drug Gentamycin, whose ranges between 15-18 mm and 25-28 mm correspondingly.

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Synthesis, biological evaluation and docking studies of novel chalcone derivatives as antimicrobial agents

Babu

Selvaraju

2022

Materials Today: Proceedings

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A Chalcone Annulated Pyrazoline Conjugates as a Potent Antimycobacterial Agents: Synthesis and in Silico Molecular Modeling Studies

Cited by 10 publications

References 0 publications

Discovery of toll-like receptors 7 (TLR7) antagonists to minimise the risk of COVID infection in rheumatoid arthritis via virtual screening approaches

Discovery of toll-like receptors 7 (TLR7) antagonists to minimise the risk of COVID infection in rheumatoid arthritis via virtual screening approaches

Dual evaluation of some novel chalcone annulated pyrazolines as anti-inflammatory and antimicrobial agents via in-silico target study on cyclooxygenase-2

Synthesis, biological evaluation and docking studies of novel chalcone derivatives as antimicrobial agents

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