In silico Analysis of Selected Phytocompounds of Cocculus hirsutus as Potent Inhibitors of Tau Aggregation in Alzheimer's Disease

Advances in Pharmacology and Pharmacy Vol. 10(2), pp. 77 - 83
DOI: 10.13189/app.2022.100201
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Uma Sankar Gorla 1,*, GSN Koteswara Rao 1, Rajasekhar Reddy Alavala 1, Ravi Manne 2, Kadiyala Harshitha 3
1 College of Pharmacy, Koneru Lakshmaiah Education Foundation, Vaddeswaram, Andhra Pradesh, India
2 Department of Quality Assurance (QA) & Quality Control (QC), Chemtex Environmental Lab, Texas-77642, USA
3 Pharmacology Division, University College of Pharmaceutical Sciences, Andhra University, Andhra Pradesh, India

ABSTRACT

In the current investigation, the selected phytocompounds of Cocculus hirsutus were screened for potent tau aggregation inhibitors for Alzheimer's disease through in silico molecular docking. Approximately 19 phytocompounds from Cocculus hirsutus were selected and assessed for their drug likeness based on rule-of-five using Swiss ADME. The phytocompounds that passed rule-of-five were subjected to in silico analysis through molecular docking on Cyclin-dependent kinase 5 (CDK5) and Glycogen synthase kinase 3 beta (GSK3B) using Molegro Virtual Docker v6.0. Molecular docking studies. The molecular interaction on CDK5 and GSK3B enzymes indicate their role in the tau protein aggregation inhibitory activity of the phytocompounds. In silico analysis showed that hirsutine and cohirsinine bind effectively at the active site of target proteins with a MolDock score of -115.08 and -107.29 respectively. The MolDock scores, ReRank scores and interaction poses of the phytocompounds were compared with the known inhibitors of CDK5 and GSK3B enzymes. The present research created a new perspective in understanding hirsutine and cohirsinine phytocompounds as effective inhibitors of tau aggregation and further research in vitro and in vivo may confirm their therapeutic potential in Alzheimer's.

KEYWORDS
Cocculus hirsutus, Tau Aggregation, CDK5, GSK2B, Molecular Docking, In silico

Cite This Paper in IEEE or APA Citation Styles
(a). IEEE Format:
[1] Uma Sankar Gorla , GSN Koteswara Rao , Rajasekhar Reddy Alavala , Ravi Manne , Kadiyala Harshitha , "In silico Analysis of Selected Phytocompounds of Cocculus hirsutus as Potent Inhibitors of Tau Aggregation in Alzheimer's Disease," Advances in Pharmacology and Pharmacy, Vol. 10, No. 2, pp. 77 - 83, 2022. DOI: 10.13189/app.2022.100201.

(b). APA Format:
Uma Sankar Gorla , GSN Koteswara Rao , Rajasekhar Reddy Alavala , Ravi Manne , Kadiyala Harshitha (2022). In silico Analysis of Selected Phytocompounds of Cocculus hirsutus as Potent Inhibitors of Tau Aggregation in Alzheimer's Disease. Advances in Pharmacology and Pharmacy, 10(2), 77 - 83. DOI: 10.13189/app.2022.100201.

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