Molecular modelling and dynamics simulations of single-wall carbon nanotube as a drug carrier: New insights into the drug-loading process.

Cancer remains among the world's top devastating diseases, with millions of lives been affected each year. Conventional anticancer therapies are often far from ideal due to non-selective biodistribution. Therefore, the carbon nanotube (CNT) has been developed as a drug carrier for targeting specific cancer cells. In this work, we applied computer modeling approaches to investigate the interactions of single-wall carbon nanotube (SWCNT) with three different anticancer drugs: doxorubicin (DOX), Bendamustine (BEN), and Carmustine (CAR). Here we find physicochemical characteristics from the ligands that can contribute to a higher affinity towards the CNT, such as the presence of halogen substituents and the positively charged cation. On the other hand, the presence of anions groups, such as carboxylate, can decrease the interaction of the ligands and CNT. The binding free energy results indicate the SWCNT(15,15) with a diameter of 20.3 Å as the most favorable for encapsulating drugs ranging from 12 to 39 heavy atoms. The basic knowledge obtained from this study is expected to contribute to the molecular understanding of drug-loaded SWCNT for the development of a more efficiently anticancer drug carrier.

Molecular modeling and dynamic simulations of agglutinin-like family members from Candida albicans: New insights into potential targets for the treatment of candidiasis.

Infections by Candida albicans in immune compromised patients cause significant morbidity and mortality. In the search for potential molecular targets for drug development, the family of agglutinin-like proteins (Als) in C. albicans have been identified due to numerous attributes associated with high virulence, most prominently due to their role in adherence. Here, molecular models of individual members of the Als family illustrated common and unique structure features. Additionally, dynamic simulations were performed to display regions of high mobility. The results showed variations between Als members in the fluctuation of the A1B1 protein loop, which is located at the entrance to the peptide binding cavity, suggesting that this feature may be a factor contributing to observed differences in affinities to ligands and adhesion properties. Molecular docking results further suggested that ligand affinity could be influenced by movements in the A1B1 loop. In addition, a new site was identified in Als in an area adjacent to the peptide binding cavity that could serve as a new binding site for the design of future anti-adhesion ligands that provide increased specificity inhibiting Als proteins from C. albicans.

Trends in Biotechnological Drugs for Cancer Treatment.

BACKGROUND: Biotechnology, which promoted revolutions in many fields, generates great expectations for the future, mainly in the pharmaceutical sector for the treatment of several diseases. Cancer is a leading cause of death worldwide and due to its complexity and singularity, there are a number of challenges that limit the development of new drugs for antitumor therapies, making the research for cancer treatment one of the most exploited in the medical field. OBJECTIVE: The main objective of this article is to identify trends of biotechnological advances that may have application in improving cancer therapies. METHOD: Information from patent applications of biotechnological drugs in the last five years was retrieved using Thomson Reuters Integrity database. RESULTS: Cancer is the leading therapeutic condition found in patent documents. The subject matter most cited in patent applications includes monoclonal antibodies, adoptive cell therapy, RNA interference and new vaccine peptides. CONCLUSION: The analysis of the documents has provided an overview of new biological alternatives for use in cancer treatment, showing potential avenues for years to come.