title: Herbal Lead as Ideal Bioactive Compounds Against Probable Drug Targets of Ebola Virus in Comparison with Known Chemical Analogue: A Computational Drug Discovery Perspective.
abstract: Ebola is a deadly virus that has recently emerged as an enormous public health concern which causes dangerous illness with high fatality rates of 90 %. The virus is not receptive to known antivirals, and hence, there is a promising need to identify novel inhibitors to combat the disease. The present study deals with identification of potential herbal leads that probably subdue the activity of four major drug targets of Ebola virus such as VP24, VP30, VP35 and VP40 by computer-aided virtual screening. The selection of receptors was performed based on their functional roles in the disease. The drug likeliness and ADMET parameters of 150 herbal ligands were computationally predicted. Those molecules that qualified these parameters were preferred for docking studies with the protein targets. An existing chemical antiviral drug, BCX4430 was also docked and its theoretical binding energy was scrutinized. The docking studies suggested that herbal ligand Limonin demonstrated high binding properties with VP24 and VP35 (binding energy -9.7 kcal/mol). Similarly, curcumin exhibited good binding with VP30 (binding energy -9.6 kcal/mol). Further, Mahanine displayed superior interaction with VP40 (binding energy -7.7 kcal/mol). These herbal leads demonstrated better binding potential than the known chemical analogue in the computational studies. This study serves to bestow paramount information for further experimental studies concerning the utility of herbal ligands as probable lead molecules against Ebola viral targets.
authors: Department of Biotechnology, Dayananda Sagar College of Engineering, Bangalore, Karnataka, 560-078, India.|Visvesvaraya Technological University, Belagavi, Karnataka, India.
authors: Anagha S
authors: AS
authors: Setlur
authors: Department of Biotechnology, Dayananda Sagar College of Engineering, Bangalore, Karnataka, 560-078, India.|Visvesvaraya Technological University, Belagavi, Karnataka, India.
authors: Sujay Y
authors: SY
authors: Naik
authors: Department of Biotechnology, Dayananda Sagar College of Engineering, Bangalore, Karnataka, 560-078, India. sinoshskariya@gmail.com.|Visvesvaraya Technological University, Belagavi, Karnataka, India. sinoshskariya@gmail.com.
authors: Sinosh
authors: S
authors: Skariyachan
mesh_terms: D000225:Adenine / Q000031:analogs & derivatives; D000241:Adenosine / Q000031:analogs & derivatives; D000998:Antiviral Agents / Q000494:pharmacology*; D055808:Drug Discovery; D029043:Ebolavirus / Q000187:drug effects* / Q000378:metabolism*; D006801:Humans; D062105:Molecular Docking Simulation; D011684:Purine Nucleosides / Q000494:pharmacology; D011759:Pyrrolidines; D014157:Transcription Factors / Q000378:metabolism; D014763:Viral Matrix Proteins / Q000378:metabolism; D014764:Viral Proteins / Q000378:metabolism; D054334:Viral Regulatory and Accessory Proteins / Q000378:metabolism
chemical_list: D000998:Antiviral Agents; D011684:Purine Nucleosides; D011759:Pyrrolidines; D014157:Transcription Factors; C446938:VP24 protein, Ebola virus; C479897:VP30 protein, ebola virus; C080980:VP35 protein, filovirus; C080981:VP40 protein, virus; D014763:Viral Matrix Proteins; D014764:Viral Proteins; D054334:Viral Regulatory and Accessory Proteins; D000225:Adenine; D000241:Adenosine; C517546:galidesivir
keywords: BCX4430; Computer-aided virtual screening; Docking; Drug targets; Ebola virus; Herbal ligands; VP24; VP30; VP35; VP40