Virtual screening, Molecular Docking, Molecular Dynamic and ADME of new pyrazole derivatives as anticancer

Year 2025, Volume: 9 Issue: 3, 45 - 56

Ameer Alamiri , Basma M Abd Razik , Noor Aldabagh

Abstract

Cancer poses a significant global health challenge, demanding the continuous development of effective treatments. This paper explores the domains of virtual screening, molecular docking, pharmacokinetic, and anti-cancer estimation of cell-cycle inhibitors as new pyrazole derivatives. Cancer, a complex ailment characterized by uncontrolled cell growth and metastasis, necessitates innovative and safer anticancer drugs. Traditional chemotherapy, while a primary treatment option, faces challenges such as drug resistance. This paper focuses on finding the safer and effective treatment for lung cancer, the most prevalent and deadly type. NSCLC (Non-small cell lung cancer) account for about 84% of lung malignancies, with LUAD and LUSC being the predominant subtypes. Despite surgery being a common treatment option for NSCLC, many patients are diagnosed at advanced stages, making radiation and chemotherapy the primary treatment modalities. This paper present emphasizing targeted therapy and the role of epidermal growth factor receptor (EGFR). The study introduces a class of heterocyclic compounds, pyrazole derivatives, explored for their distinctive structures and pharmacological activities against cancer. In silico studies, including molecular docking, molecular dynamics and predictions of ADME of the molecules. The results of the molecular docking studies revealed that all six pyrazole derivatives presented respectable attachment energies with the receptor active pocket as comparing with erlotinib and were expected to have promising activity with EGFR protein.

Keywords

In silico studies, virtual screening, molecular docking, MDS, pyrazole derivatives, EGFR

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