Abstract
Tridax procumbens is a flowering plant of the Asteraceae family with a wide range of medicinal uses like anti-inflammatory, anti-diabetic, anti-microbial, immunomodulatory, etc. This study aimed to investigate the anti-cancerous activity of human lung cancer for targeting luteolin, a phytochemical of Tridax procumbens. The computational study has been done for studying the structural properties of luteolin. The drug-likeness of the molecule has been predicted by virtual screening of ADMET properties. The molecular docking technique of the in-silico method is performed to check the complex formation between protein and ligand. The reactivity and stability of the molecule are investigated with the help of molecular dynamics (MD) simulations. In the present work, we have tried to establish a strong candidature of any of the phytochemical of Tridax Procumbens as an inhibitor against human lung cancer.Supplementary informationThe online version contains supplementary material available at 10.1007/s11224-022-01882-7.
Highlights
Cancer is one of the deadly diseases present in our world that majorly imparts in the global death ratio, yet it is incurable
The high value of the dipole moment of the luteolin implies the bioactivity of the molecule
The presence of electrophilic and nucleophilic regions justifies the displacement of the electron cloud and intermolecular charge transfer within the luteolin molecule
Summary
Cancer is one of the deadly diseases present in our world that majorly imparts in the global death ratio, yet it is incurable. It can be defined as the process of abnormal and uncontrolled cell division that occurs inside the human body and invade other parts, destroying body tissues [1]. It can affect any organ like the lung, kidney, intestine, uterus, brain, and even blood [2]. World Health Organization (WHO) has reported 9.6 million deaths, or one in six deaths, in 2018 and stated that cancer is the second leading cause of death worldwide [3]. Lung cancer has the highest mortality rate of 2.21 million cases of
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