Molecular Docking of HIV-1 env gp120 Using Diterpene Lactones from Andrographis paniculata

Kabir Oo,Abdulfatai Ta

doi:10.4172/2161-0401.1000150

Abstract

The search for effective drugs to treat HIV/AIDS has been the major task of most researchers since several years of its discovery. Most synthetic drugs such as Efavirenz, Tenofovir, Emtricibatine among others are employed in the antiretroviral treatment which have dangerous effects on patients. Thus, herbal medicine can be used as an alternative source of treatment for HIV positive patients as they exhibit little or no side effects when compared to synthetic drugs. This research work sought to examine whether plant diterpene lactones isolated from Andrographis paniculata exhibit anti-HIV activity using molecular docking studies. The HIV-1 env gp120 was docked by two diterpene lactones namely; andrographolide and neoandrographolide using docking tool (igemdock v2.1) after retrieving protein structure from Protein Data Bank (PDB). The result indicates that neoandrographolide is a more promising drug against HIV-1 than andrographolide due to its low interaction energy for the formation of ligand-receptor complex.

Highlights

Plants serve as a source of new drugs for treating different kinds of ailments including Human Immunodeficiency Virus (HIV)/Acquired Immunodeficiency Syndrome (AIDS)
Human Immunodeficiency Virus (HIV) is an endemic virus characterized by attacking the human immune system which makes the immune cells weak and unable to fight against it, leading to illness
The final stage in the life cycle of HIV is known as Acquired Immunodeficiency Syndrome (AIDS), a set of symptoms and infections resulting from the damage of the human immune system caused by the human immunodeficiency virus (HIV) [1]

Summary

Introduction

Plants serve as a source of new drugs for treating different kinds of ailments including HIV/AIDS. The “King of bitters” (Andrographis paniculata), family Acanthaceae, is a small endangered medicinal plant native to India, China and Sri Lanka (Figure 1). It is widely cultivated in southern Asia, where the roots and leaves are used in traditional medicine and pharmaceutical industries [2]. Andrographolide is known to possess antihepatotoxic [3], antibiotic [4], anti-inflammatory [5], anti-snake venom [6], anticancerous [7] and anti-HIV [8] properties.

Materials and Methods

Results and Discussion

Neoandrographolide

Conclusion