High risk human papillomaviruses are highly associated with the cervical carcinoma and the other genital tumors. Development of cervical cancer passes through the multistep process initiated from benign cyst to increasingly severe premalignant dysplastic lesions in an epithelium. Replication of this virus occurs in the fatal differentiating epithelium and involves in the activation of cellular DNA replication proteins. The oncoprotein E7 of human papillomavirus expressed in the lower epithelial layers constrains the cells into S-phase constructing an environment favorable for genome replication and cell proliferation. To date, no suitable drug molecules exist to treat HPV infection whereas anticipation of novel anti-HPV chemotherapies with distinctive mode of actions and identification of potential drugs are crucial to a greater extent. Hence, our present study focused on identification of compounds analogue to EGCG, a green tea molecule which is considered to be safe to use for mammalian systems towards treatment of cancer. A three dimensional similarity search on the small molecule library from natural product database using EGCG identified 11 potential small molecules based on their structural similarity. The docking strategies were implemented with acquired small molecules and identification of the key interactions between protein and compounds were carried out through binding free energy calculations. The conformational changes between the apoprotein and complexes were analyzed through simulation performed thrice demonstrating the dynamical and structural effects of the protein induced by the compounds signifying the domination. The analysis of the conformational stability provoked us to describe the features of the best identified small molecules through electronic structure calculations. Overall, our study provides the basis for structural insights of the identified potential identified small molecules and EGCG. Hence, the identified analogue of EGCG can be potent inhibitors against the HPV 16 E7 oncoprotein.

高危人乳头瘤病毒与宫颈癌和其他生殖器肿瘤高度相关。宫颈癌的发展经历了从良性囊肿到上皮中日益严重的癌前发育不良病变的多步骤过程。该病毒的复制发生在致命的分化上皮中，并参与细胞 DNA 复制蛋白的激活。在下上皮层表达的人乳头瘤病毒的癌蛋白E7限制细胞进入S期，构建有利于基因组复制和细胞增殖的环境。迄今为止，还没有合适的药物分子来治疗 HPV 感染，而具有独特作用方式的新型抗 HPV 化疗药物的预期和潜在药物的鉴定在更大程度上至关重要。因此，我们目前的研究重点是鉴定与 EGCG 类似的化合物，EGCG 是一种绿茶分子，被认为可以安全地用于哺乳动物系统治疗癌症。使用 EGCG 对天然产物数据库中的小分子库进行三维相似性搜索，根据其结构相似性识别出 11 种潜在的小分子。对接策略是用获得的小分子实施的，并通过结合自由能计算来识别蛋白质和化合物之间的关键相互作用。通过三次模拟分析了脱辅基蛋白和复合物之间的构象变化，证明了由表示统治的化合物诱导的蛋白质的动力学和结构效应。 构象稳定性的分析促使我们通过电子结构计算来描述最佳识别的小分子的特征。总的来说，我们的研究为了解潜在的小分子和 EGCG 的结构见解提供了基础。因此，已鉴定的 EGCG 类似物可以成为 HPV 16 E7 癌蛋白的有效抑制剂。