Study of Naturally-derived Biomolecules as Therapeutics against SARS-CoV-2 Viral Spike Protein
Pitambar Khanal
Nagarik College, Tribhuvan University, Gaidakot-2, Nawalparasi Purva, Gandaki 33003 Nepal.
Udeep Chawla
School of Life and Allied Health Sciences, the Glocal University, Saharanpur, Uttar Pradesh 247121 India.
Shagufta Praveen
Department of Computer Sciences, School of Technology, the Glocal University, Saharanpur, Uttar Pradesh 247121 India.
Zeenat Malik
School of Life and Allied Health Sciences, the Glocal University, Saharanpur, Uttar Pradesh 247121 India.
Sheeba Malik
School of Life and Allied Health Sciences, the Glocal University, Saharanpur, Uttar Pradesh 247121 India.
Mohd Yusuf
*
Department of Natural and Applied Sciences, School of Technology, the Glocal University, Saharanpur, Uttar Pradesh 247121 India.
Shafat Ahmad Khan
Department of Chemistry, School of Basic and Applied Sciences, Galgotias University, Greater Noida, Uttar Pradesh-203201 India.
Munesh Sharma
Department of Chemistry, Faculty of Science, J.V. College CCS University, Baraut, Baghpat, Uttar Pradesh 250611 India.
*Author to whom correspondence should be addressed.
Abstract
The SARS-CoV2 virus, the causative agent for COVID-19 disease has to lead to more than 3.1 million deaths and crossed 146 million infections worldwide so far. Although vaccines development and emergency authorization has been approved by several governments, there has been great concern about its side effects for the long term and its effectiveness against new mutated strains. A resurgence of COVID-19 or related disease can be catastrophic. There is an urgent need to look for effective antiviral agents for many coronavirus strains with minimum side-effects, and maximum efficacy globally. Several, naturally-derived biomolecules have proved their excellent effect on several infectious diseases in a multi-mode fashion by targeting several pathways as well as increasing efficacy with high safety profile. Integrate computational prediction design was used in the study to examine the pharmacology of bioactive compounds of natural origin against SARS-CoV2 spike protein. Keeping these facts we have computationally examined 16 naturally occurring compounds using to evaluate their effectiveness against the SARS-CoV2 virus using the molecular docking technique. Hesperidin derivatives are known to ameliorate diabetes, co-morbidity for coronavirus, as well as help in preventing post coronavirus complications. We found the binding free energy of Hesperidin with spike protein to be -7.57 kcal/mol, the aglycone derivative to be -6.93 kcal/mol, hesperidin monoacetyl derivative to be -7.82 kcal/mol, and hesperidin pentaacetyl derivative to be -8.39 kcal/mol. Our findings revealed that acetylated derivatives of hesperidin showed significant improved remarked binding affinity while aglycone derivative hesperetin showed a decrease in binding affinity. Our studies give a new direction where natural bioactive compounds and their derivatives can be modulated and used after clinical trials to effectively inhibit coronavirus infection as well as diabetes simultaneously with a high safety profile.
Graphical Abstract
Keywords: Active biomolecules, hesperidin, SARS-CoV2, molecular docking