Antiviral drug molecules are tiny organic molecules that have been designed in directive to target and inhibit viruses, like human immunodeficiency virus (HIV). HIV viral entry and fusion inhibition these two methods are complicated to achieve as HIV has a detailed mechanism of infection. It is difficult to design useful and safe molecules that can stop the virus from entering cells. Computer-aided molecular designing (CAMD) has created progress possible in the discovery of potential antiviral drug molecules. This basically acts by predicting the 3D structure of target molecules and the exchange between the drug molecules and proteins of viral entry or fusion techniques. This technique permits scientists to rapidly predict the molecular structure of a potential drug and determine potential inhibitors. The success of molecular docking studies depends on the use of accurate methods to achieve the interactions between target molecules and the drug. CAMD has also been utilized to design new and effective drugs via the de novo synthesis technique. This is the synthesizing process of new compounds or molecules from simple organic molecules like amino acids. The objective of this method is to design new compounds that can interact and attach to proteins of the virus to prevent viral entry or fusion. In overview, it has been discussed that antiviral drug molecules for HIV-related entry or fusion inhibition, have been created through the use of computer-aided molecular designing (CAMD) integrated with molecular docking studies and de novo synthesis. These techniques are crucial for the rapid development of unique and effective drugs against HIV infection.