Novel imidazole 2-amino pyrimidine deivatives: Insilico studies, evaluation of their anti-cancer activity against human-CDK2

Year 2023, , 285 - 300, 01.12.2023

Navneetha Oleti , Munı Sıreesha Sunkara , Pranitha Kurella , Sahithi Manchı , Hemalatha Sattu

https://doi.org/10.52794/hujpharm.1177687

Abstract

In drug discovery process the identification of lead compounds by virtual screen- ing is a novel approach. From the literature it is understood that imidazoles and pyrimidines have gained much importance among the medicinal chemists because of their flexible structure and varied pharmacological activities. In present study imidazole and 2-amino pyrimidine derivatives were designed, subjected to the structure based virtual screenings in order to find the novel anticancer agents against human CDK2 protein. The molecular properties and molecular toxicity prediction was done using various online softwares like Molinspiration, Molsoft, OSIRIS, pkCSM along with bioactivity properties. The derivatives which exhibited drug like property were further subjected to molecular docking studies using Autodock Vina. Hits are identified, the basic pharmacophoric features responsible for the anticancer activity were predicted. Based on docking results the compound 24, which exhibited highest binding interaction with receptor will be further synthesized and can be novel lead for the development of anticancer agents.

Keywords

Autodock Vina, Molinspiration, pkCSM, Virtual screening, Anticancer activity

Novel imidazole 2-amino pyrimidine deivatives: Insilico studies, evaluation of their anti-cancer activity against human-CDK2

Abstract

In drug discovery process the identification of lead compounds by virtual screening is a novel approach. From the literature it is understood that imidazoles and pyrimidines have gained much importance among the medicinal chemists because of their flexible structure and varied pharmacological activities. In present study imidazole and 2-amino pyrimidine derivatives were designed, subjected to the structure based virtual screenings in order to find the novel anticancer agents against human CDK2 protein. The molecular properties and molecular toxicity prediction was done using various online softwares like Molinspiration, Molsoft, OSIRIS, pkCSM along with bioactivity properties. The derivatives which exhibited drug like property were further subjected to molecular docking studies using Autodock Vina. Hits are identified, the basic pharmacophoric features responsible for the anticancer activity were predicted. Based on docking results the compound 24, which exhibited highest binding interaction with receptor will be further synthesized and can be novel lead for the development of anticancer agents.

Keywords

Virtual Screening, Autodock Vina, pkCSM, Anticancer Activity, Human CDK2

References

• Dr. Y. Rajendra Prasad Principal, Pharmaceutical Sciences, Andhra University, Vishakapatnam, Andhra Pradesh. mail. id: [e-mail]