Articles - Chemical Science & Engineering Research

Abstract

Justicia adhatoda, commonly known in English as Malabar nut, adulsa, adhatoda, vasa, and vasaka is a medicinal plant native to Asia, widely used in traditional medicine. The plant's native range is the Indian subcontinent (Assam, Bangladesh, India, Nepal, and Sri Lanka), Laos, and Myanmar. The leaves of Justicia adhatoda contain phytochemicals such as alkaloids, tannins, saponins, phenolics and flavonoids. The most important is Vasicine, a quinazoline alkaloid. The vasicine yield of the herbage has been measured as 0.541 to 1.1% by dry weight. bromhexine a serine protease inhibitor with mucolytic properties available over-the-counter in Europe was originally derived from Justicia adhatoda. To explore the drug-likeness character of the chemical compounds, present in the Justicia adhatoda plant, theoretical studies were carried out using software’s with selected alkaloid compounds present in the leaf of the Justicia adhatoda plant. Biological activity scores and molecular properties were predicted using MOLINSPIRATION and PASS ONLINE softwares. Binding energy was calculated using GAUSSIAN software. Many of the pharmacokinetic properties of the chosen compounds predicted using softwares comply with Lipinsky rule of five indicating that these compounds have drug likeness. Negative binding energy of all compounds reveals that these are capable of binding with receptors. Docking studies prove that the selected compounds are capable of binding with protein receptors of several microorganisms so that they can be considered as lead compounds for drug designing.