Several natural plant extracts and pharmacological drugs are biologically active as antidepressant, antimicrobial, anticancer and anti-inflammatory agents. The diverse healing properties of these compounds and the equivalent efficacy of their optical isomers suggest that their activity might be exerted via modulation of membrane properties and of transmembrane proteins residing therein. The interactions of these small molecules with lipid bilayers and membrane proteins are examined using MD simulations. The goal is to (1) drive the design of affordable new anticancer and antimicrobial agents to counter the problem of multidrug resistance in pathogens and cancer cells (2) Obtain insights into the mechanism of action of natural plant extracts of medicinal value, which are being used in Eastern medicine for millenia.
Examples of such molecules include the Indian spice extract: curcumin, which gives Indian food its characteristic yellow color; and cyclic terpenes: compounds present in citrus fruits and the leaves of the plant Perilla frutescens: an Asian garnish popularly used in sushi.
mage: Left: Interactions between a drug molecule and a phospholipid head group. Right: Insertion of drugs into a lipid bilayer.
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