Tracking the relevant researches of CADD drug development against COVID-19


448601  1019.21310
RB NOA Rings logP


DrugBank ID:



Acromegaly is a disorder caused by excess growth hormone (GH), increasing the growth of body tissues and causing metabolic dysfunction.In most cases, it results from an anterior pituitary growth hormone-releasing tumor. Typically, the feet, hands, and face grow abnormally large; organomegaly and insulin resistance may also occur. Acromegaly is a life-threatening disease requiring life-long management.Octreotide is a long-acting drug with pharmacologic activities that mimic those of the natural hormone, somatostatin, which inhibits the secretion of growth hormone.Additionally, it is used for the treatment of acromegaly and symptoms arising from various tumors, including carcinoid tumors and vasoactive intestinal tumors (VIPomas).In the past, octreotide has been administered solely by injection. On June 26, 2020, the first approved delayed-release oral somatostatin analog, Mycapssa, received FDA approval for the long term maintenance treatment of acromegaly. This drug was developed by Chiasma Inc. [DrugBank]


Somatostatin receptor (Humans) [DrugBank]


Octreotide mimics the naturally occurring hormone known as somatostatin. Like somatostatin, it demonstrates activity against growth hormone and glucagon, treating the disordered tissue growth and insulin regulation in patients with acromegaly.6,8 In addition, octreotide relieves the flushing and diarrhea associated with gastrointestinal tumors by reducing splanchnic blood flow4 and various gastrointestinal hormones associated with diarrhea.2 [DrugBank]




2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Octreotide

Vina score: -6.3

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for Octreotide: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Octreotide in the SMILES input box.

Step 2 - Blind docking for Octreotide: CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of Octreotide to perform blind docking.