Abstract
Background Carissa carandas L. is a well-known wild fruit plant distributed through-out the India and also present in other countries. The fruits are rich in nutrients and minerals. A number of medicinally important phytochemicals such as carrisone, carindone, carandinol, lupeol, scopoletin, stigmasterol, β-sitosterol, myo-inositol, β-amyrin, Des-n-methylnoracronycine etc. have been reported from the extract of this plant. Being safe and cost effective molecules, the activity of phytochemicals against HIV-1 enzymes needs to be screened. Objective The aim of this study was to screen the potent phytocompound of C. carandas against human immunodeficiency virus-1 using docking method. Methods Total nine compounds viz. carandinol, caridone, carrisone, lupeol, p-coumaric acid, gallic acid, rutin, scopoletin and ursolic acid were used for in-silico study towards drug development against human immunodeficiency virus-1 reverse transcriptase (HIV-1RT; PDB ID: 1REV) and human immunodeficiency virus-1 protease (PDB ID:1EBY) using Autodock software. Results The qualitative characterization of the extracts showed the presence of a number of phytochemicals such as phenolics, flavonoids, alkaloids, terepnoids, terpenes, steroids, glycosides etc. Carandinol was observed as most effective anti-HIV-1 molecule having lowest binding energy and small inhibition coefficient. Another compound, p-coumaric acid, showed least effectiveness against human immunodeficiency virus- 1 reverse transcriptase or human immunodeficiency virus-1 protease showing highest binding energy and inhibition coefficients among all the evaluated phytocompounds. Conclusion The in-silico study demonstrated that some phytoconstituents of C. carandas exhibit potential anti-human immunodeficiency virus -1 activity and hence can be optimized to develop as a drug candidate in future.
Highlights
Human immunodeficiency virus (HIV) is one of the most austere and deadly infectious viruses with disastrous concerns [1, 2]
Total nine compounds viz. carandinol, caridone, carrisone, lupeol, p-coumaric acid, gallic acid, rutin, scopoletin and ursolic acid were used for in-silico study towards drug development against human immunodeficiency virus-1 reverse transcriptase (HIV-1RT; PDB ID: 1REV) and human immunodeficiency virus-1 protease (PDB ID:1EBY) using Autodock software
Our study revealed that Carandinol, Carindone and Carinsone docked against HIV-1 reverse transcriptase and HIV-1 protease showed maximum binding with binding energy; the values being 10.11, -8.85, -8.71 kcal/mole and -10.99, -9.38 and -7.23 kcal/mole, respectively
Summary
Human immunodeficiency virus (HIV) is one of the most austere and deadly infectious viruses with disastrous concerns [1, 2]. Infections with HIV caused Acquired Immune Deficiency Syndrome (AIDS) and it has been considered as a pandemic disease [1, 3]. HIV-1 has the ability to mutate and change their genetic makeup over the time like many other viruses. HIV-1 and HIV-2 viruses are genetically different from each other by almost 55% [4]. CRFs are hybrid viruses formed as a result of combination of the genetic materials of two subtypes [5, 6]. Till the end of 2017, about 37 million people were reported to harbour HIV-1 infection [7]. According to the National Aids Control Organisation (NACO, India) 2015 reports, in adults HIV occurrence in India was about 0.26% (0.22%–0.32%). Being safe and cost effective molecules, the activity of phytochemicals against HIV-1 enzymes needs to be screened
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