This review aims to summarize the anticancer effects of the natural monoterpene phenol derivative of cymenethymol and its derivatives as well as further molecular docking study to correlate the interaction of thymol and biomacromolecules that involved in cancer cell growth. For this, an up‐to‐date (till July 2018) literature study were made through using PubMed, Science Direct, Web of Science, Scopus, The American Chemical Society, http://clinicaltrials.gov, and Google Scholar databases. Literature study demonstrated that thymol, melasolv (3,4,5‐Trimethoxycinnamate thymol ester), and Mannich bases of thymol have potential anticancer effects in various test systems, including mice, rats and cultured cancer cells through various anticancer pathways such as antioxidant/oxidative stress induction, apoptosis, anti‐inflammatory/immunomodulatory, anti‐genotoxicity, chemo‐, and radiopreventive ways. A few earlier scientific evidences showed that thymol is less toxic to mammalian systems. In silico study of thymol and its derivatives against 17 essential proteins revealed that 6BVH (PARP‐1) and 5LIH (protein kinase C) are the most efficient receptor protein for interaction and binding of thymol and melaslov for the cancer prevention and initiation. On the basis of the summary of this review and docking study, it is evident that thymol may be one of promising plant‐derived cancer chemotherapeutic agents. © 2018 IUBMB Life, 71(1):9–19, 2019

Ponicidin, an ent-kaurane diterpenoid derived from Rabdosia rubescens, exhibits antitumor activities against several types of cancers. This review summarizes the botanical sources, biological activities, and biopharmaceutical profile of ponicidin. Additionally, a molecular docking study has been undertaken to correlate the interaction of this diterpenoid with biomacromolecules found in the literature. For this purpose, an up-to-date (till December 2018) literature survey was conducted using a number of databases such as PubMed, Science Direct, Web of Science, Scopus, the American Chemical Society, Clinicaltrials.gov, and Google Scholar. Findings suggest that ponicidin exerts antioxidant and anticancer activity in various test systems, including experimental animals and cultured cancer cells. Research findings revealed that anticancer mechanisms of ponicidin include antioxidant/oxidative stress induction, cytotoxic, apoptotic inductive, chemosensitizer, antiangiogenic, and antiproliferative effects. In silico study suggests that 5ITD (PI3K) was the best protein with which ponicidin interacts to exert its anticancer effect. In conclusion, ponicidin might be a promising plant-derived cancer chemotherapeutic agent.Abbreviations: Akt, protein kinase B; GSK-3β, glycogen synthase kinase 3 beta; MEK/MAPK, mitogen-activated protein kinase; NF-κB, nuclear factor kappa light chain enhancer of activated B cells; PARP, poly-ADP ribose polymerase; PI3K, phosphoinositide 3-kinases; STAT3, signal transducers and activators of transcription 3; TNFα, tumor necrosis factor alpha; γ H2AX, gamma-H2A histone family member X. .

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