Didehydro Cortistatin Inhibits HIV-1 Replicating Enzymes- An in silico Molecular Docking Studies
[1]
Thanuja Venkatesh, Department of Biotechnology, Dayananda Sagar College of Engineering, Bengaluru, India.
[2]
Tejashree Shivakumar, Department of Biotechnology, Dayananda Sagar College of Engineering, Bengaluru, India.
[3]
Soukhya C. Adishesha, Department of Biotechnology, Dayananda Sagar College of Engineering, Bengaluru, India.
[4]
Ramachandra Yarappa Lakshmikanth, Department of P. G. Studies and Research in Biotechnology and Bioinformatics, Kuvempu University, Shivamogga, India.
[5]
Kumara Hegde BA, Biology Department, Sri Dharmasthala Manjunatheswra College, Ujire, India.
[6]
Govindappa Melappa, Department of Biotechnology, Dayananda Sagar College of Engineering, Bengaluru, India.
AIDS is causing by infection of HIV, it is the deadliest and fear causing disease in the world and is rapidly expanding across the world. HIV infection leads to many complications ultimately suppress the immune system of human. There are currently many antiviral synthetic drugs are being practicing to treat or prevent HIV infection. Most of the available synthetic drugs inhibit the replication of the HIV and non-toxic. The present work, aimed to carry out an in silico molecular docking studies of didehydro cortistatin with HIV-1 proteins. Selected the 35 HIV-1 replicating enzymes and proteins for in silico molecular docking with didehydro cortistatin (dCA) to know their molecular interactions to find out as potent drug. The didehydro cortistatin have shown highest interaction with 2b4c (-170.55 kJ/mol) followed by the 1w5x (-127.28 kJ/mol), 3bvb (-127.09 kJ/mol), 1a80 (-122.64 kJ/mol), 1hmv (-116.39 kJ/mol), 1e6j (-113.38 kJ/mol), 2hmi (-108.9 kJ/mol), 1f6u (-108.77 kJ/mol), 4e7i (-106.71 kJ/mol), 3oy9 (-105.08 kJ/mol), 4e7k (-103.34 kJ/mol), 2ezo (-102.47 kJ/mol), 1hrh (-101.56 kJ/mol), 3j4f (-100.96 kJ/mol), 2m8n (-100.88 kJ/mol), 1aik (-100.64 kJ/mol). The didehydro cortistatin also showed very good docking studies with other proteins but did not cross the -100kJ/mol mark. The compound showed drug likeliness in Malsoft and admetSAR software. The didehydro cortistatin have exhibited remarkable docking profiles with all HIV-1 enzymes/ protein targets. The findings suggesting that didehydro cortistatin is a promising natural product and inexpensive HIV-1 therapy for this emerging global disease.
HIV, Replicating Proteins, Molecular Docking, Dihydro Cortistatin, Molsoft, Admetsar
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