QSAR and docking molecular models to predict anti-cancer activity on a series of azacalix [2] arene [2] pyrimidine derivatives as anticancer agents

Goudzal, Amina; Hadaji, El Ghalia; Bouachrine, Mohammed; Hamdani, Hicham El; Ouammou, Abdelkrim

doi:10.1016/j.matpr.2020.08.002

Cited by 3 publications

(1 citation statement)

References 18 publications

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“…A large quantum of Computational work has been carried out on many Pyrimidine derivatives as evident from many research articles in search of lead molecules for anticancer activity. [22][23][24][25][26] As apparent from different observations, treatment of PCa is complex and necessitates efforts to develop more target specific therapy that can be used to overcome drug-resistant in CRPC patients. Hencein the present investigation we have explored trifluoromethyl-substituted pyrimidine scaffold for prostate anti-cancer activity using molecular modelling studies.…”

Section: Introductionmentioning

confidence: 99%

Designing of Trifluoromethyl Substituted Pyrimidine Pharmacophore for Antiprostate Activity through a Collective Computational Approach

Asgaonkar¹,

Tanksali²,

Abhang³

et al. 2023

Ind. J. Pharm. Edu. Res.

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Background: Prostate cancer is one of the leading causes of death. Though many drugs are being used as effective anticancer agents resistance and side effects necessitates development of target selective and safe anticancer agents. Objectives: The objectives of our work were to identify the important pharmacophoric features and correlate structure of Trifluoro substituted pyrimidine and predict their anticancer activity using QSAR, pharmacophore modelling, and docking studies. Materials and Methods: In this research investigation molecular modelling approach was adopted to develop efficacious Trifluoro substituted pyrimidine derivatives as anticancer agents. Results: Statistically significant models were generated using 2D-MLR method (correlation coefficient (r 2 ) of 0.9207 and a significant Leave-one-out cross-validated correlation coefficient (q 2 ) of 0.8187) and 3D QSAR studies by SA-kNN method (q 2 = 0.723). 2D QSAR models indicated the important of SssNHcount and H-bond acceptor groups to augment the activity. Similarly, 3D QSAR results indicated the requirement of less electronegative and less steric substituents. Essential features such as aromatic and hydrogen bond acceptor features of compounds to interact with the target were highlighted using pharmacophore mapping. These studies prompted us to design new molecules using lead grow tool. Designed compounds were screened for their drug likeness, activity and toxicity using SWISS ADME, Osiris and PASS respectively. Finally docking and binding affinities of designed molecules were studied on EGFR 1M17. Conclusion: Thus, these studies collectively have helped to establish relationship between pyrimidine nucleus and anticancer activity.

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Section: Introductionmentioning

confidence: 99%

Designing of Trifluoromethyl Substituted Pyrimidine Pharmacophore for Antiprostate Activity through a Collective Computational Approach

Asgaonkar¹,

Tanksali²,

Abhang³

et al. 2023

Ind. J. Pharm. Edu. Res.

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A quantitative study of the structure-activity relationship and molecular docking of 5.6.7-trimethoxy-N-aryl-2-styrylquinolin-4-amines as potential anticancer agents using quantum chemical descriptors and statistical methods

Ghalia

Amina²,

Aissouq³

et al. 2022

Journal of Molecular Structure

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2D QSAR and Atom based 3D QSAR study of Tropomyosin Receptor Kinases inhibition by pyrazol derivatives

Adhikary,

Nair,

Moukthika

et al. 2023

RJPT

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Quantitative Structure Activity Relationship (QSAR) studies are tools mostly used in many research areas, including drug discovery process. The tropomyosin receptor kinase (TRK) family are emerging as an important target for cancer therapeutics. The atom based 3D QSAR model and 2D QSAR model were designed and suitable models were generated useful for predicting the tetrahydropyrrolo[3,4-c]pyrazol derivatives prior to their synthesis, developed for predicting the anti-cancer activity against TRKs . The given study indicates the credibility of derived QSAR model by the determination of suitable statistical parameters as we have observed high relationship between experimental and predicted activity values showing ligand molecule larotrectinib with various possibilities of structural modifications to develop potential molecules with significant TRKs inhibitory activity and also predict the activity of any unknown derivative. The data reported by the above QSAR models provides necessary directions for the designing of new TRKs inhibitors against cancer.

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QSAR and docking molecular models to predict anti-cancer activity on a series of azacalix [2] arene [2] pyrimidine derivatives as anticancer agents

Cited by 3 publications

References 18 publications

Designing of Trifluoromethyl Substituted Pyrimidine Pharmacophore for Antiprostate Activity through a Collective Computational Approach

Designing of Trifluoromethyl Substituted Pyrimidine Pharmacophore for Antiprostate Activity through a Collective Computational Approach

A quantitative study of the structure-activity relationship and molecular docking of 5.6.7-trimethoxy-N-aryl-2-styrylquinolin-4-amines as potential anticancer agents using quantum chemical descriptors and statistical methods

2D QSAR and Atom based 3D QSAR study of Tropomyosin Receptor Kinases inhibition by pyrazol derivatives

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