MD-ligand-receptor input trajectory best pose

The biological system was chosen as the test case for MD-ligand-receptor, considering the pivotal role of camptothecin venom (CPT) as a chemotherapeutic drug targeting human Topoisomerase I (hTop1p). Human Topoisomerase I is an essential enzyme involved in DNA relaxation, and its inhibition by CPT leads to DNA replication disruption and activation of apoptotic response in cancer cells during the S phase of the cell cycle. <br> The reversible CPT inhibitor was initially extracted from the crystal structure and subsequently reinserted into the receptor. This was carried out in order to perform a molecular docking simulation, and , therefore, providing us with the best pose used as the starting structure for the molecular dynamics simulation.

本研究选取生物系统作为分子动力学-配体-受体（MD-ligand-receptor）的测试案例，鉴于喜树碱毒液（camptothecin venom, CPT）作为靶向人类拓扑异构酶I（human Topoisomerase I, hTop1p）的化疗药物，发挥着至关重要的作用。人类拓扑异构酶I是参与DNA松弛过程的必需酶，CPT对其产生抑制后，会在癌细胞的细胞周期S期引发DNA复制阻滞，并激活癌细胞的凋亡应答。
该可逆性CPT抑制剂最初从晶体结构中提取，随后重新嵌入受体蛋白。此举旨在开展分子对接模拟，进而得到最优结合构象，将其作为分子动力学模拟的初始结构。