As a leading cause of cancer-related mortality worldwide, hepatocellular carcinoma (HCC) is the most common cause of liver damage. The major causes for the expansion of hepatocellular carcinoma are hepatitis B and C, along with cirrhosis which is the root cause of cirrhosis. A detailed investigation has been carried out to find all possible causes and treatment methods to cure hepatocellular carcinoma. Numerous scan procedures available for hepatocellular carcinoma screening were explored and focussed along with remedial measures. It was found that in the case of computational drug designing, identifying and characterizing the biological target of concern is the foremost step. Scanning methods like magnetic resonance imaging, ultrasound, and computerized tomographic scan were found available for screening of hepatocellular carcinoma. Further, the remedial techniques include surgical resection, percutaneous ethanol injection, trans-arterial chemoembolization, molecularly targeted therapies, and systemic chemotherapy but these are tedious procedures with limitations. We found that regardless of the increasing resolution of protein structures, numerous drug targets, specifically membrane proteins, are difficult to identify structurally. It was also noticed that advances in structural biology methods had provided structural information of several biomarkers that serves as an influential method for drug discovery in the pharmaceutical industry. There is an urgent requirement to explore novel biomarkers and designing of novel drugs to cure hepatocellular carcinoma. This review focuses on all available causes and treatment procedures of hepatocellular carcinoma and also gives an overview of the computational approach used to explore the treatment methods against hepatocellular carcinoma.