Albert A M Dharani, Nagaraj Achyuta, Somarathinam Kanagasabai, Vinayagam Pavunkumar, Arasambattu K Mohanakrishnan, Kothandan Gugan
CAS in Crystallography and Biophysics University of Madras,Chennai India.
Department of Organic Chemistry University of Madras,Chennai India.
Acta Crystallogr E Crystallogr Commun. 2024 Sep 20;80(Pt 10):1034-1038. doi: 10.1107/S2056989024008892. eCollection 2024 Sep 1.
The crystal structure of the title compound CHNOS features hydrogen-bonding and C-H⋯π inter-actions. Hirshfeld surface analysis revealed that H⋯H, C⋯H/H⋯C and O⋯H/H⋯O inter-actions make a major contribution to the crystal packing. Docking studies were carried out to determine the binding affinity and inter-action profile of the title compound with EGFR kinase, a member of the ErbB family of receptor tyrosine kinases, which is crucial for processes such as cell proliferation and differentiation. The title compound shows a strong binding affinity with EGFR kinase, with the most favourable conformation having a binding energy of -8.27 kcal mol and a predicted IC50 of 870.34 n, indicating its potential as a promising candidate for targeted lung cancer therapy.
标题化合物CHNOS的晶体结构具有氢键和C-H⋯π相互作用。 Hirshfeld表面分析表明，H⋯H、C⋯H/H⋯C和O⋯H/H⋯O相互作用对晶体堆积起主要作用。进行对接研究以确定标题化合物与表皮生长因子受体（EGFR）激酶的结合亲和力和相互作用模式，EGFR激酶是受体酪氨酸激酶ErbB家族的成员，对细胞增殖和分化等过程至关重要。标题化合物与EGFR激酶表现出很强的结合亲和力，最有利构象的结合能为-8.27 kcal/mol，预测IC50为870.34 nM，表明其作为有前景的靶向肺癌治疗候选药物的潜力。
