简介：非小细胞肺癌是肺癌中最常见的一种类型。化疗、放疗和其他传统的癌症治疗方法成功率较低。因此，创造新的药物对于阻止肺癌的传播至关重要。方法：本研究利用量子化学计算、分子对接和分子动力学模拟等多种计算方法分析了洛克尼霉素对非小细胞肺癌（NSCLC）的生物活性。此外，MTT实验显示了洛克尼霉素的抗增殖活性。结果和讨论：利用前线分子轨道（FMO），确认了生物活性化合物的带隙能量值及其与分子潜在生物活性的关联。分子中的H38氢原子和O1氧原子具有有效的亲电性，并通过分子静电势表面分析确定了潜在的亲核攻击位点。此外，分子内的电子被共振分布，赋予了分子生物活性，并通过Mulliken原子电荷分布分析得到授权。分子对接研究揭示了洛克尼霉素抑制非小细胞肺癌相关靶蛋白。在分子动力学模拟研究期间，领先分子和靶向蛋白复合物稳定。此外，洛克尼霉素对A549肺癌细胞表现出卓越的抑制增殖和凋亡特性。目前的研究强烈表明，洛克尼霉素是肺癌的一个潜在候选药物。版权所有©2023 Kirubhanand、Merciline Leonora、Anitha、Sangeetha、Nachammai、Langeswaran和Gowtham Kumar。

Introduction: Non-Small Cell Lung Cancer is the most prevalent type of cancer in lung cancer. Chemotherapy, radiation therapy, and other conventional cancer treatments have a low success rate. Thus, creating new medications is essential to halt the spread of lung cancer. Methods: In this study bioactive nature of lochnericine against Non-Small Cell Lung Cancer (NSCLC) was analyzed using various computational approaches such as quantum chemical calculations, molecular docking, and molecular dynamic simulation. Furthermore, the MTT assay shows the anti-proliferation activity of lochnericine. Results and Discussion: Using Frontier Molecular Orbital (FMO), the calculated band gap energy value associated with bioactive compounds and the molecule's potential bioactivity is confirmed. The H38 hydrogen atom and O1 oxygen atom in the molecule are effectively electrophilic, and potential nucleophilic attack sites were confirmed through analysis of the Molecular electrostatic potential surface. Furthermore, the electrons within the molecule were delocalized, which confers bioactivity on the title molecule and was authorized through Mulliken atomic charge distribution analysis. A molecular docking study revealed that lochnericine inhibits non-small cell lung cancer-associated targeted protein. The lead molecule and targeted protein complex were stable during molecular dynamics simulation studies till the simulation period. Further, lochnericine demonstrated remarkable anti-proliferative and apoptotic features against A549 lung cancer cells. The current investigation powerfully suggests that lochnericine is a potential candidate for lung cancer.Copyright © 2023 Kirubhanand, Merciline Leonora, Anitha, Sangeetha, Nachammai, Langeswaran and Gowtham Kumar.