Novel coronavirus disease (COVID-19) is the major health crisis in the world. World Health Organization has declared COVID-19 as a global pandemic. There are no effective drugs to treat COVID-19 infection. Some drugs include remdesivir, umifenovir, favipiravir, lopinavir/ ritonavir, ribavirin, hydroxychloroquine, etc are used to treat this disease. There is an urgent need for public health measures to implement preventive approaches to control severe COVID-19 disease. Justica adhatoda is a well-known plant drug in Ayurvedic and Unani medicines. Various phytochemical constituents have been isolated from J. adhatoda which possesses activities like antitussive, abortifacient, antimicrobial, cardiovascular protection, anticholinesterase, anti-inflammatory and other important activities. The alkaloids from leaf extracts of J. adhatoda possess anti-viral activity. Molecular docking interaction study against 6W63 showed that molecule 4d showed maximum docking interaction with dock score of (-) 8.1 kcal/mol. MD simulation data reflected the stable ligand-receptor interaction. Maximum and minimum energy gap were showed by 7 and 4d, respectively. The order of stability of the synthesized molecules were 4d>2>3>5>4c>4a>4b>1>6>7. The order of ionization potential and electron affinity of the synthesized molecules were 3>4c>4b>4a>1>6>7>4d>5>2. These data confirmed that molecule 4d would be a boon for society.