Identification of Potential Semisynthetic Andrographolide Derivatives to Combat COVID-19 by Targeting the SARS-COV-2 Spike Protein and Human ACE2 Receptor– An In-silico Approach

Abstract

Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) is the causal factor for the current deadly infectious disease CoVID-19. There is no specific drug available for treating COVID-19 other than some vaccines approved for prevention. However, a lot of research is in progress to prove the anti-COVID-19 potential of natural and synthetic compounds. Objective: The present study was aimed to identify the anti-COVID-19 potential of andrographolide (AGP) derivatives by in-silico molecular interaction study. Seventeen AGP derivatives were screened for drug-likeness, ADME, and toxicity profile using in-silico online tools. Then the filtered AGP were subjected to molecular docking using the PyRx tool integrated with AutoDock Vina software. Compounds AGP 15, 14, and 10 have been identified as promising binding molecules for both S and ACE2, preventing the interaction between S and ACE2. AGP-15 had shown a −8.4 Kcal/mol binding/docking score for S, AGP-10 and 14 showed a -8.3 and -8.2 Kcal/mol binding/docking score for ACE2. Overall results indicated that AGP derivatives 15 and 14 might be the best candidates to battle COVID-19. However, further studies like dynamic molecular studies and pharmacological screenings are essential to confirm the stability and action potential of AGP derivatives 14 and 15 as a lead against COVID-19.