Docking and molecular dynamics simulation for therapeutic repurposing in small cell lung cancer (SCLC) patients infected with COVID-19

Abstract

Cancer care has become a challenge with the current COVID-19 pandemic scenario. Specially, cancers like small cell lung cancers (SCLC) are difficult to treat even in the normal situation due to their rapid growth and early metastasis. For such patients, treatment can’t be compromised and care must be taken to ensure their minimum exposure to the ongoing spread of COVID-19 infection. For this reason, in-house treatments are being suggested for these patients. Another issue is that symptoms of SCLC match well with that of COVID-19 infection. Hence, the detection of COVID-19 may also get delayed leading to unnecessary complications. Thus, we have tried to investigate if the therapeutics that is currently used in lung cancer treatment can also act against SARS-CoV-2. If it is so, the same treatment protocols can be continued even if the SCLC patient had contracted COVID-19 without compromising the cancer care. For this, RNA dependent RNA polymerase (RdRP) from SARS-CoV-2 has been selected as drug target. Both docking and molecular dynamicssimulation analysis have indicated that Paclitaxel and Dacomitinib may be explored as multi-target drugs for both SCLC and COVID-19.

Communicated by Ramaswamy H. Sarma

Keywords:

• Drug repurposing
• RNA dependent RNA polymerase
• SARS-CoV-2
• small cell lung cancer
• multi target drugs

Acknowledgement

M. Shivapriya Pingali, Anirudh Singh and Vishal Singh are thankful to MHRD, Govt. of India for fellowship. We are thankful to IIIT Allahabad for providing research facility.

Disclosure statement

The authors declare no conflict of interest.

Funding

The author(s) reported there is no funding associated with the work featured in this article.

Author’s contributions

M Shivapriya Pingali: Conceptualization, Methodology, Investigation, Resources, Writing - original draft, review and editing. Anirudh Singh: Conceptualization, Methodology, Investigation, Resources, review and editing. Vishal Singh: Conceptualization, Methodology, Investigation, Resources, review and editing. Amaresh Kumar Sahoo: Supervision, Conceptualization, Investigation, review and editing. Pritish Kumar Varadwaj: Supervision, Conceptualization, Methodology, Investigation, review and editing. Sintu Kumar Samanta: Supervision, Conceptualization, Methodology, Investigation, Resources, Writing – original draft, review and editing.