2D-QSAR Studies of Substituted Pyrazolone Derivatives as Anti-Inflammatory Agents

Antre, Rishikesh V.

doi:10.4172/2161-0444.1000127

Cited by 7 publications

(5 citation statements)

References 19 publications

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“…For example, a Z score value greater than 3.10 indicates that there is a probability (a) of less than 0.001 that the QSAR model constructed for the real dataset is random. The randomization test suggests that all the developed models have a probability of less than 1% that the model is generated by chance [34][35][36] .…”

Section: Randomization Testmentioning

confidence: 99%

Development of 2-dimensional and 3-dimensional QSAR models of Indazole derivatives as TTK inhibitors having Anticancer potential

Yadav,

Narasimhan,

Kapoor

2024

10.5267/j.ccl

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The study aimed to explore the anticancer efficacy of indazole pharmacophore by analyzing a series of 109 derivatives of indazole as Tyrosine Threonine Kinase (TTK) inhibitors through quantitative activity relationship analysis using 2D and 3D QSAR techniques. The best 2D-QSAR model was generated by the MLR method, showing a high correlation coefficient (r2) of 0.9512, and good internal (q2), and external (pred_r2) cross-validation regression coefficients of 0.8998, and 0.8661, respectively. The residual values were modest, indicating good agreement between the observed and predicted pIC50 values, which suggested that the chosen model was predictably accurate. The 3D QSAR model, built using the SWF kNN approach, displayed a high internal cross-validation regression coefficient (q2) of 0.9132. Essential structural features/considerations in developing indazole as prospective anticancer medicines have been suggested. The study provides a reliable and predictive model for the prediction of anticancer activity of indazole derivatives. The identified essential structural features/considerations may be useful for the development of prospective anticancer medicines.

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Section: Randomization Testmentioning

confidence: 99%

Development of 2-dimensional and 3-dimensional QSAR models of Indazole derivatives as TTK inhibitors having Anticancer potential

Yadav,

Narasimhan,

Kapoor

2024

10.5267/j.ccl

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“…4 Such an outcome was triggered by the diversity of pyrazolone-based compounds and their richness in benecial biological virtues. 2,7 Pyrazolonecored derivatives mostly wield antimicrobial, [8][9][10][11][12][13] anticancer, 7,12,14,15 antiproliferative, 14,16 and antiinammatory potency, [17][18][19][20][21][22] but they were also identied as analgesics, 18,22,23 antivirals, [24][25][26] hypoglycaemics, 27 and antioxidants. 11,28,29 The utilisation of pyrazolone synthon produced numerous hybrid molecules acting as multitarget agents.…”

Section: Introductionmentioning

confidence: 99%

Pyrazolone-type compounds (part II): in vitro and in silico evaluation of antioxidant potential; structure–activity relationship

et al. 2023

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“…Though the pyrazolone derivatives exhibit widespread pharmacological properties, the literature review shows that they are highly related to the treatment of in ammatory diseases [19][20][21][22].…”

Section: Introductionmentioning

confidence: 99%

Molecular Structure, Hirshfeld Surface Analysis, Optical and Electrochemical Studies of Stable Solid Diazonium Salt of p-Sulphophenyl-3-methyl-5-pyrazolone

Shabir¹,

Hussain²,

Saeed³

et al. 2021

Preprint

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The title compound is a new pyrazolone derivative which was synthesized starting from p-sulphophenyl-3-methyl-5-pyrazolone (1) by nitrosation at low temperature to afford the corresponding p-sulphophenyl-3-methyl-4-nitroso-5-pyrazolone which can exist both in nitroso (2a) and oxime tautomeric forms (2b). Reduction of the latter using zinc with hydrochloric acid furnished the 4-amino-p-sulphophenyl-3-methyl-5-pyrazolone (3). The diazotization of (3) under careful control of temperature and pH afforded the p-Sulphophenyl − 3-methyl-5-pyrazolone diazonium salt (4) which was re-crystallized from acidified ethanol to afford crystal suitable for X-ray studies. UV-visible spectrum and cyclic voltammetric studies were also carried out indicating λmax at 420 nm and HOMO-LUMMO energy gap was also calculated (Eg) of 2.95 eV. The molecular and crystal structures of the compound were clarified by single crystal X-ray diffraction indicated that it crystallizes as the sodium salt in the triclinic space group P -1, with the 4-azo-pyrazolone and the sulphophenyl groups being nearly coplanar. To get an insight to the intermolecular interactions in the crystal a Hirshfeld surface analysis was also carried out.

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2D-QSAR Studies of Substituted Pyrazolone Derivatives as Anti-Inflammatory Agents

Cited by 7 publications

References 19 publications

Development of 2-dimensional and 3-dimensional QSAR models of Indazole derivatives as TTK inhibitors having Anticancer potential

Development of 2-dimensional and 3-dimensional QSAR models of Indazole derivatives as TTK inhibitors having Anticancer potential

Pyrazolone-type compounds (part II): in vitro and in silico evaluation of antioxidant potential; structure–activity relationship

Molecular Structure, Hirshfeld Surface Analysis, Optical and Electrochemical Studies of Stable Solid Diazonium Salt of p-Sulphophenyl-3-methyl-5-pyrazolone

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