Scientists have recently developed a large molecule database that can help drug development. The database called ‘MacrolactoneDB’ is a collection of 14,000 macrolactones -- large molecules used in drug discovery that contain information on molecular characteristics, chemical diversity and biological activity.
Macrolactones are ring-like structures made of at least 12 atoms. They hold an ability to behind to difficult protein targets which make the useful as the basis for antiviral, antibiotic, antifungal and antiparasitic drugs. Even though they can be used as a weapon against infections, they are challenged by their size and complicated structure that make it difficult for synthesizing.
"Macrolactones are titanic molecules -- their size presents challenges to researchers who may want to work with them," says Sean Ekins, CEO of Collaborations Pharmaceuticals, member of NC State's Comparative Medicine Institute, entrepreneur in residence at UNC-Chapel Hill's Eshelman School of Pharmacy and corresponding author of the research. "We wanted to address that issue by creating a publicly available database of these molecules and their properties."
Out of the 14,000 macrolactones compiled into the MacrolactoneDB--only 20% of them have biological data. To better characterize the molecules, researchers conducted cheminformatics analyses of the macrolactone molecular properties developing 91 descriptors. In addition, they used machine-learning to look at three targets of interest specifically malaria, hepatitis C and T cells and characterize their relationship with the macrolactone.
"Anyone interested in these molecules or in drug development utilizing macrolactones now has a user-friendly database where everything is accessible and in one location," Ekins says. "Researchers can ask questions about what makes a particular macrolactone molecule well-suited for a particular biological application.
"Hopefully MacrolactoneDB will help us to understand this diverse class of molecules, and move forward in creating new ones."
Source: Science Daily