Current Computer-Aided Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811


Quantum Pharmacology for Infectious Diseases: A Molecular Connectivity Approach

Author(s): Shailza Singh.


Infectious diseases are a major cause of global health, economic and social problems. Relationship between the infectious diseases and drugs designed to combat them can be understood by the Quantum Pharmacology approach. Quantum pharmacology which is an amalgamation of chemistry, quantum mechanics and computer modeling aims to understand the structure activity relationship of a drug. As compared to the classical MM, the hybrid QM/MM approach which takes into account the quantum mechanics along with the molecular mechanics facilitates the simulation of biological structures with greater accuracy and speed. This review highlights the importance of quantum mechanics for a better understanding of molecular systems and QSAR studies.

Keywords: Infectious diseases, quantum pharmacology, simulation, QSAR modeling, descriptors, drug design, computer modeling, G proteincoupled receptors, ADMET, topological indices

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Article Details

Year: 2012
Page: [249 - 254]
Pages: 6
DOI: 10.2174/157340912801619102
Price: $58