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


440936  272.355
RB NOA Rings logP


DrugBank ID:



Extracted from the dried leaves of bearberry plant in the genusArctostaphylosand other plants commonly in theEricaceaefamily, arbutin is a beta-D-glucopyranoside ofHydroquinone. It is found in foods, over-the-counter drugs, and herbal dietary supplements. Most commonly, it is an active ingredient in skincare and cosmetic products as a skin-lightening agent for the prevention of melanin formation in various skin conditions that involve cutaneous hyperpigmentation or hyperactive melanocyte function. It has also been used as an anti-infective for the urinary system as well as a diuretic. Arbutin is available in both natural and synthetic forms; it can be synthesized from acetobromglucose andHydroquinone. Arbutin is a competitive inhibitor of tyrosinase (E.C. in melanocytes, and the inhibition of melanin synthesis at non-toxic concentrations was observedin vitro. Arbutin was shown to be less cytotoxic to melanocytes in culture compared toHydroquinone. [DrugBank]


Tyrosinase (Humans) [DrugBank]


At non-toxic concentrations, arbutin inhibited the activity of tyrosinase in cultured human keratinocytes, while having minimal effect on the expression of tyrosinase mRNA or the synthesis of the enzyme 1. α-Arbutin produced a concentration-dependent inhibition of melanin synthesis of human melanoma cells, HMV-II 3. No inhibitory effect on HMV-II cell growth was seen at concentrations lower than 1.0 mM. At concentrations of 0.5 mM of arbutin, tyrosinase activity was reduced to 60% of that in non-treated cells 3. The addition of arbutin blocked and inhibited α-MSH-stimulated melanogenesis in B16 melanoma cells, brownish guinea pig, and human skin tissue 4. In a pilot study of healthy male adults exposed to UV B irradiation, topical administration of arbutin inhibited UV-induced nuclear factor-kappaB activation in human keratinocytes 6. In mouse skin, arbutin counteracted oxidative stress induced by 12-O-tetradecanoylphorbol-13-acetate 6. [DrugBank]




2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Arbutin

Vina score: -6.6

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

Step 1 - Target prediction for Arbutin: SwissTargetPrediction

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

Step 2 - Blind docking for Arbutin: 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 Arbutin to perform blind docking.