Active site-specific quantum tunneling of hACE2 receptor to assess its complexing poses with selective bioactive compounds in co-suppressing SARS-CoV-2 influx and subsequent cardiac injury
Tanzina Sharmin Nipun, Tanzila Ismail Ema, Md. Abdur Rashid Mia, Md Saddam Hossen, Farzana Alam Arshe, Shahlaa Zernaz Ahmed, Afsana Masud, Fatiha Faheem Taheya, Arysha Alif Khan, Fauzia Haque, Salauddin Al Azad, Md. Al Hasibuzzaman, Mohammad Tanbir, Samin Anis, Sharmin Akter, Sabrina Jahan Mily, Dipta Dey
Abstract
OBJECTIVE: This research aims to study the target specificity of selective bioactive compounds in complexing with the human angiotensin-converting enzyme (hACE2) receptor to impede the severe acute respiratory syndrome coronavirus 2 influx mechanism resulting in cardiac injury and depending on the receptor's active site properties and quantum tunneling. MATERIALS AND METHODS: ), Rg (nm), and polar surface area (PSA) (Å). Finally, computational programming and algorithms were used to interpret the dynamic simulation outputs into their graphical quantitative forms. RESULTS: ), Rg (nm), and PSA (Å) values. CONCLUSION: Considering each of the parameters of molecular optimization, docking, and dynamic simulation interventions, all of the test ligands can be suggested as potential targeted drugs in blocking the hACE2 receptor.