Background: Intestinal β-glucuronidase enzyme has a significant importance in colorectal
carcinogenesis. Specific inhibition of the enzyme helps prevent immune reactivation of the glucuronide-
carcinogens, thus protecting the intestine from ROS (Reactive Oxidative Species) mediatedcarcinogenesis.
Objectives: Advancement in In-silico based techniques has provided a broad range of studies to
carry out the drug design and development process smoothly using SwissADME and BOIELD-Egg
Methods: In our designed case study, we used SwissADME and BOIELD-Egg predictive computational
tools to estimate the physicochemical, human pharmacokinetics, drug-likeness, medicinal
chemistry properties and membrane permeability characteristics of our recently In-vitro evaluated
novel β-Glucuronidase inhibitors.
Results: Out of the eleven screened potent inhibitors, compound (8) exhibited excellent bioavailability
radar against the six molecular descriptors, good (ADME) Absorption, Distribution, Metabolism
and Excretion along with P-glycoprotein, CYP450 isozymes and membranes permeability profile.
On the basis of these factual observations, it is to be predicted that compound (8) can achieve in-vivo
experimental clearance efficiently, Therefore, in the future, it can be a drug in the market to treat
various disorders associated with the overexpression of β-Glucuronidase enzyme such as various
types of cancer, particularly hormone-dependent cancer such as (breast, prostate, and colon cancer).
Moreover, other compounds (1-7, & 9-11), have also shown good predictive pharmacokinetics, medicinal
chemistry, BBB and HIA membranes permeability profiles with slight lead optimization to
obtain improved results.
Conclusion: In consequence, in-silico based studies are considered to provide robustness for a rational
drug design and development approach to avoid the possibility of failures of drug candidates
in the later stages of drug development phases. The results of this study effectively reveal the possible
attributes of potent β-Glucuronidase inhibitors, for further experimental evaluation.