Molecular dynamics (MD) simulations are a great tool to model and study complex biological systems. In this paper, the authors use MD simulations to construct and simulate a model of the periplasmic space, the peptidoglycan layer and its associated proteins, in an Escherichia coli cell.

Cancer is often caused by improper function of a few proteins, and sometimes it takes only a few proteins to malfunction to cause drastic changes in cells. Here the authors look at the genes that were mutated in patients with a type of pancreatic cancer to identify proteins that are important in causing cancer. They also determined which proteins currently lack effective treatment, and suggest that certain proteins (named KRAS, CDKN2A, and RBBP8) are the most important candidates for developing drugs to treat pancreatic cancer.

Here, based on the identification of androgapholide as a potential therapeutic treatment against cancer, Alzheimer's disease, diabetes, and multiple sclerosis, due to its ability to inhibit a signaling pathway in immune system function, the authors sought ways to optimize the natural product human systems by manipulating its chemical structure. Through the semisynthesis of a natural product along with computational studies, the authors developed an understanding of the kinetic mechanisms of andrographolide and semisynthetic analogs in the context of Michael additions.

Polo-like kinase 1 (Plk1) is a master regulator of mitosis, initiating key steps of cell cycle regulation, and its overexpression is associated with certain types of cancer. In this study, the authors carefully designed peptides that were able to bind to Plk1 at a location that is important for its proper localization and function. Future studies could further develop these peptides to selectively target Plk1 in cancer cells and induce mitotic arrest.

The purpose of this study was to test the anti-cancer properties and pro-apoptotic effects of the polyherbal formulation MAT20 as a complementary treatment. Moringa oleifera (Moringa), Phyllanthus emblica (Amla) and Ocimum sanctum (Tulsi), these 3 herbs were used to formulate MAT20, which contain phytochemicals that are known to display anti-cancer properties. In this study, we hypothesized that MCF-7 breast cancer cells treated with MAT20 would show increased cytotoxicity compared to its individual plant extracts.

In South Asian countries, the major cause of oral cancer is reported to be chewing paan, which is comprised of betel leaf daubed with slaked lime paste and areca nut. To investigate how paan may contribute to the onset of cancer, the authors treated two immortalized cell lines with extracts of betel leaf, areca nut, and lime and evaluated how these treatments affected cell proliferation and cell death. Initial results indicate that while betel leaf alone may inhibit cell growth, areca nut promoted cancer cell survival and proliferation, even when co-treated with betel leaf. These data suggest that areca nut could exacerbate the progression of oral cancer in humans.

Here, through protein-ligand docking, the authors investigated the effect of the interaction of emodin with serine/threonine kinases, a subclass of kinases that is overexpressed in many cancers, which is implicated in phosphorylation cascades. Through molecular dynamics theyfound that emodin forms favorable interactions with chitosan and chitosan PEG (polyethylene glycol) copolymers, which could aid in loading drugs into nanoparticles (NPs) for targeted delivery to cancerous tissue. Both polymers demonstrated reasonable entrapment efficiencies, which encourages experimental exploration of emodin through targeted drug delivery vehicles and their anticancer activity.

According to the World Health Organization, cancer is a leading cause of death globally. The disease’s prevalence is rapidly increasing in association with factors including the increased use of pesticides and herbicides, such as glyphosate, which is one of the most widely used herbicide ingredients. Natural antioxidants and phytochemicals are being tested as anti-cancer agents due to their antiproliferative, antioxidative, and pro-apoptotic properties. Thus, we aimed to investigate the potential role of S. amara extract as a therapeutic agent against glyphosate-induced toxicity and tumor-like morphologies in regenerating and homeostatic planaria (Dugesia dorotocephala).

In​ the​ field​ of​ medicine,​ natural​ treatments​ are​ becoming ​increasingly ​vital ​towards ​the ​cure ​of ​cancer. Zhu et al. wanted to investigate the effects of lettuce extract on cancer cell survival and proliferation. They used an adenocarcinoma cell line, COLO320DM, to determine whether crude extract from a lettuce species called Niuli​ Lactucis Agrestibus​ would affect cancer cell survival, migration, and proliferation. They found that Niuli extract inhibited cancer cell survival, increased expression of cell cycle inhibitors p21 and p27, and inhibited migration. However, Niuli extract did not have these effects on healthy cells. This work reveals important findings about a potential new source of anti-colorectal cancer compounds.

A central challenge of cancer therapy is identifying treatments that will effectively target cancer cells while minimizing effects on healthy cells. To identify potential targets for treating a multiple myeloma, a frequently incurable cancer, Kochenderfer and Kochenderfer analyze RNA sequencing data from the Cancer Cell Line Encyclopedia to find genes with high expression in multiple myeloma cells and low expression in normal tissues