Virtual screening of phytochemicals to novel targets in Haemophilus ducreyi towards the treatment of Chancroid |
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Authors: | Pranav Tripathi Ritu Chaudhary Ajeet Singh |
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Institution: | G.B. Pant Engineering College, Ghurdauri, Pauri Garhwal, Uttarakhand, India |
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Abstract: | Conventionally, drugs are discovered by testing chemically synthesized compounds against a battery of in vivo biological screens.
Information technology and Omic science enabled us for high throughput screening of compound libraries against biological
targets and hits are then tested for efficacy in cells or animals. Chancroid, caused by Haemophilus ducreyi is a public health problem
and has been recognized as a cofactor for Human Immunodeficiency Virus (HIV) transmission. It facilitates HIV transmission by
providing an accessible portal entry, promoting viral shedding, and recruiting macrophages as well as CD4 cells to the skin. So,
there is a requirement to develop an efficient drug to combat Chancroid that can also diminish HIV infection. In-silico screening of
potential inhibitors against the target may facilitate in detection of the novel lead compounds for developing an effective chemo
preventive strategy against Haemophilus ducreyi. The present study has investigated the effects of approximately 1100 natural
compounds that inhibit three vital enzymes viz. Phosphoenolpyruvate phosphotransferase, Acetyl-coenzyme A carboxylase and
Fructose 1, 6-bisphosphatase of Haemophilus ducreyi in reference to a commercial drug Rifabutin. Results reveal that the lead
compound uses less energy to bind to target. The lead compound parillin has also been predicted as less immunogenic in
comparison to Rifabutin. Further, better molecular dynamics, pharmacokinetics, pharmacodynamics and ADME-T properties
establish it as an efficient chancroid preventer. |
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Keywords: | Haemophilus ducreyi Chancroid Rifabutin Molecular docking Molecular dynamics RMSD |
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