QSAR analysis on PfPK7 inhibitors using HQSAR, CoMFA, and CoMSIA

Madhavan, Thirumurthy; Kothandan, Gugan; Gadhe, Changdev G.; Cho, Seung Joo

doi:10.1007/s00044-011-9572-x

Cited by 11 publications

(5 citation statements)

References 25 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The same training and test sets used for the CoMSIA study were also utilized for the HQSAR method [30][31] using SYBYL-X 2.0. The training set compounds were converted into all possible molecular fragments, including linear, branched, cyclic, and overlapping fragments, with sizes of 4-7 atoms.…”

Section: Hqsar Methodsmentioning

confidence: 99%

In silico design of novel quinazoline-based compounds as potential Mycobacterium tuberculosis PknB inhibitors through 2D and 3D-QSAR, molecular dynamics simulations combined with pharmacokinetic predictions

Hanwarinroj¹,

Thongdee²,

Sukchit³

et al. 2022

Journal of Molecular Graphics and Modelling

View full text Add to dashboard Cite

Section: Hqsar Methodsmentioning

confidence: 99%

In silico design of novel quinazoline-based compounds as potential Mycobacterium tuberculosis PknB inhibitors through 2D and 3D-QSAR, molecular dynamics simulations combined with pharmacokinetic predictions

Hanwarinroj¹,

Thongdee²,

Sukchit³

et al. 2022

Journal of Molecular Graphics and Modelling

View full text Add to dashboard Cite

“…The better statistical results were obtained in fragment size 4–7 and A/B/C distinct. The A/B/C distinct fragment was applied successfully to different fragment sizes[ 28 29 ].…”

Section: Methodsmentioning

confidence: 99%

CoMFA, CoMSIA, HQSAR and molecular docking analysis of ionone-based chalcone derivatives as antiprostate cancer activity

Sharma¹,

Dhingra²,

Patil³

2016

Indian J Pharm Sci

View full text Add to dashboard Cite

Androgen receptor has been proved to be effective site for treatment of prostate cancer. Molecular modeling methods performed on forty-three ionone based chalcones derivatives as anti-prostate cancer activity. The designed comparative molecular field analysis, comparative similarity indices analysis and hologram quantitative structure activity relationship models produced statistically significant results with the cross-validated correlation coefficients (q2) of 0.527, 0.550 and 0.670, non-cross-validated correlation coefficients (r2) 0.636, 0.671 and 0.746 and predicted r2 (Pred r2) of 0.621, 0.563 and 0.732, respectively. Furthermore, bioactive conformation was explored and explained by docking of the potent compound 25 into the binding site of androgen receptor. Present study deals with comparative molecular field analysis, comparative similarity indices analysis and hologram quantitative structure activity relationship and molecular docking studies of the ionone-based chalcones and their derivatives, obtained from literature. The model obtained could be effectively used as a channeling tool for further structure modification and designing of some novel potent anti-prostate cancer compounds.

show abstract

“…In present work, three fragments based on atom number, bond type, and atomic connections were used to generate HQSAR models [33,34]. Results of HQSAR models are useful in deriving individual atom contribution to the biological activities [35] through different color codes.…”

Section: Hqsar Modelmentioning

confidence: 99%

New molecular insights into dual inhibitors of tankyrase as Wnt signaling antagonists: 3D-QSAR studies on 4H-1,2,4-triazole derivatives for the design of novel anticancer agents

2020

View full text Add to dashboard Cite

Genetic mutations in APC or CNTBB1 gene with aberrant canonical Wnt/β-catenin pathway are responsible for more than 90% of colorectal carcinogenesis. Tankyrases (TNKS) are known to downregulate Wnt signaling by stabilizing AXIN protein through poly(ADP ribose)polymerization or PARSylation process and subsequently, promoting degradation of intracellular β-catenin. Tankyrase enzymes are modulated by a range of known inhibitors that bind individually to any of the nicotinamide or induced adenosine pockets or as dual binding antagonists. Hence, for designing dual tankyrase inhibitors as Wnt signaling antagonist; we carried out 3D-QSAR studies using a data set of 51 molecules of reported 3,4,5-trisubstituted 4H-1,2,4-triazole derivatives. These reported 51 molecules were divided into a training set (39 molecules) and test set (12 molecules), aligned and subjected to generate CoMFA, CoMSIA, and HQSAR models. CoMFA analysis showed q 2 value of 0.694, r 2 ncv value of 0.991 and r 2 pred value of 0.641. Optimized CoMSIA analysis (SEHA) showed q 2 value of 0.624, r 2 ncv value of 0.909 and r 2 pred value of 0.850. Both internal and external validations were performed for generated models of CoMFA and CoMSIA (SEHA) and satisfactory results were obtained. HQSAR analysis showed q 2 , r 2 , and r 2 pred values of 0.781, 0.901, and 0.811, respectively. Applicability domain was also found to be satisfactory with all compounds falling within the range and no outlier was observed. Contour maps from all studies provided significant results with identification of desired spatial arrangement of different atoms or functional groups in a molecule. Triazole ring system-based molecules were reported as potent tankyrase inhibitors. These noteworthy results were employed for the design of different triazole derivatives as potent tankyrase inhibitors, wherein a series of 20 different molecules were designed for evaluation of their potentials as novel tankyrase inhibitors.

show abstract

QSAR analysis on PfPK7 inhibitors using HQSAR, CoMFA, and CoMSIA

Cited by 11 publications

References 25 publications

In silico design of novel quinazoline-based compounds as potential Mycobacterium tuberculosis PknB inhibitors through 2D and 3D-QSAR, molecular dynamics simulations combined with pharmacokinetic predictions

In silico design of novel quinazoline-based compounds as potential Mycobacterium tuberculosis PknB inhibitors through 2D and 3D-QSAR, molecular dynamics simulations combined with pharmacokinetic predictions

CoMFA, CoMSIA, HQSAR and molecular docking analysis of ionone-based chalcone derivatives as antiprostate cancer activity

New molecular insights into dual inhibitors of tankyrase as Wnt signaling antagonists: 3D-QSAR studies on 4H-1,2,4-triazole derivatives for the design of novel anticancer agents

Contact Info

Product

Resources

About