After analyzing multiple pharmaceutical databases like as ScienceDirect, PubMed, Google Scholar, and others, it was found that Zidovudine (ZVD) and Lamivudine (LAM) has not been studied against recently discovered targets such as CC Chemokine Receptor-5 (CCR-5) and HIV-1 capsid protein (HCP). The primary goal of this work was to use in-silico techniques to investigate the anti-HIV effects of ZVD and LAM against these two major targets [6Y9Z (Structure of the native full-length HIV-1 capsid protein in complex with Cyclophilin A from helical assembly (-13,9)) and 5UIW (Crystal Structure of CC Chemokine Receptor 5 in complex with high potency HIV entry inhibitor 5P7-CCL5)] using the Schrodinger Software Suite 2021. Moreover, molecular dynamic simulation, prediction of drug-likeliness, bioavailability, and pharmacokinetics of ZVD and LAM, has been explored using online computational tool SwissADME. ZVD demonstrated moderate interactions with all the two targets; CCR-5 (showing Gscore of -4.026 Kcal/mol by forming a hydrogen bond with TYR89 amino acid residue via hydroxyl moiety) and HCP (showing Gscore of -3.631 Kcal/mol by forming two hydrogen bonds with ASN74 and ASN57 amino acid residues via hydroxyl and carbonyl moieties). LAM demonstrated moderate interactions with all the three targets; CCR-5 (showing Gscore of -5.121 Kcal/mol by forming two hydrogen bonds with ASN74 SER180 and THR167 amino acid residues via hydroxyl moiety) and HCP (showing Gscore of -4.004 Kcal/mol by forming a hydrogen bond with ASN57 amino acid residue via amino moiety).