Furanone derivatives as new inhibitors of CDC7 kinase: development of structure activity relationship model using 3D QSAR, molecular docking, and in silico ADMET

Aouidate, Adnane; Ghaleb, Adib; Ghamali, Mounir; Chtita, Samir; Ousaa, Abdellah; Choukrad, M’barek; Sbai, Abdelouahid; Bouachrine, Mohammed; Lakhlifi, Tahar

doi:10.1007/s11224-018-1086-4

Cited by 28 publications

(12 citation statements)

References 40 publications

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“…The studied molecules are soluble in water, which in turn facilitates absorption during oral administration. The lipophilicity of drugs described by the partition coefficient between n -octanol and water (log P o/w ) is another significant factor affecting the pharmacokinetics of drug [ 64 ]. The log P o/w values of molecules (Table 3 ) ranged between 1.16 and 2.41, indicating the solubility and permeability of the molecules.…”

Section: Resultsmentioning

confidence: 99%

“…The number of rotatable bonds of the studied molecules varies from 2 to 5, which indicates the flexibility of certain molecules than others. All molecules fulfil the Lipinski rule of five and are predicted to exhibit solubility in water, implying a good oral bioavailability [ 64 , 66 ]. It is reported that bioavailability of drug is driven by GI absorption [ 67 ].…”

Section: Resultsmentioning

confidence: 99%

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Piperazine-substituted derivatives of favipiravir for Nipah virus inhibition: What do in silico studies unravel?

et al. 2021

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Favipiravir is found to show excellent in-vitro inhibition activity against Nipah virus. To explore the structure–property relationship of Favipiravir, in silico designing of a series of piperazine substituted Favipiravir derivatives are attempted and computational screening has been done to evaluate its bimolecular interactions with Nipah virus. The geometrical features of all the molecules have been addressed from Density Functional Theory calculations. Chemical reactivity descriptor analysis was carried out to understand various reactivity parameters. The drug-likeness properties were estimated by a detailed ADMET study. The binding ability and the mode of binding of these derivatives into the Nipah virus are obtained from molecular docking studies. Our calculations show greater binding ability for the designed inhibitors compared to that of the experimentally reported molecule. Overall, the present work proves to offers new insights and guidelines for synthetic chemists to develop new drugs using piperazine substituted Favipiravir in the treatment of Nipah virus.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Piperazine-substituted derivatives of favipiravir for Nipah virus inhibition: What do in silico studies unravel?

et al. 2021

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“…Besides, all collected structures were optimized using the Powell conjugate gradient algorithm and Gasteiger-Huckel partial atomic charge, under the Tripos force field implemented in the SYBYL-X.2.1 software. The convergence criterion was set at 0.05 kcal/mol with 1,000 iterations [ 17 , 18 , 19 , 20 , 21 , 22 ].…”

Section: Methodsmentioning

confidence: 99%

Combined computational approaches for developing new anti-Alzheimer drug candidates: 3D-QSAR, molecular docking and molecular dynamics studies of liquiritigenin derivatives

Nour¹,

Daoui²,

Abchir³

et al. 2022

Heliyon

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“…QSAR studies are based on the fact that the biological activities of organic molecules depend on their chemical structures, and can be quantitatively described by chemometrics models. This approach has a wide application for evaluating the potential impact of chemicals on human health, and technological processes as in the pharmaceutical industry and drug discovery [ 15 ]. Thus, it is necessary to develop a QSAR model for the prediction of activity before synthesis of new PIM1 inhibitors.…”

Section: Introductionmentioning

confidence: 99%

QSAR study and rustic ligand-based virtual screening in a search for aminooxadiazole derivatives as PIM1 inhibitors

Aouidate

Ghaleb

Ghamali

et al. 2018

Chemistry Central Journal

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BackgroundQuantitative structure–activity relationship (QSAR) was carried out to study a series of aminooxadiazoles as PIM1 inhibitors having pki ranging from 5.59 to 9.62 (ki in nM). The present study was performed using Genetic Algorithm method of variable selection (GFA), multiple linear regression analysis (MLR) and non-linear multiple regression analysis (MNLR) to build unambiguous QSAR models of 34 substituted aminooxadiazoles toward PIM1 inhibitory activity based on topological descriptors.ResultsResults showed that the MLR and MNLR predict activity in a satisfactory manner. We concluded that both models provide a high agreement between the predicted and observed values of PIM1 inhibitory activity. Also, they exhibit good stability towards data variations for the validation methods. Furthermore, based on the similarity principle we performed a database screening to identify putative PIM1 candidates inhibitors, and predict their inhibitory activities using the proposed MLR model.ConclusionsThis approach can be easily handled by chemists, to distinguish, which ones among the future designed aminooxadiazoles structures could be lead-like and those that couldn’t be, thus, they can be eliminated in the early stages of drug discovery process.

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Furanone derivatives as new inhibitors of CDC7 kinase: development of structure activity relationship model using 3D QSAR, molecular docking, and in silico ADMET

Cited by 28 publications

References 40 publications

Piperazine-substituted derivatives of favipiravir for Nipah virus inhibition: What do in silico studies unravel?

Piperazine-substituted derivatives of favipiravir for Nipah virus inhibition: What do in silico studies unravel?

Combined computational approaches for developing new anti-Alzheimer drug candidates: 3D-QSAR, molecular docking and molecular dynamics studies of liquiritigenin derivatives

QSAR study and rustic ligand-based virtual screening in a search for aminooxadiazole derivatives as PIM1 inhibitors

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