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Open AccessArticle

Accelerated Repurposing and Drug Development of Pulmonary Hypertension Therapies for COVID-19 Treatment Using an AI-Integrated Biosimulation Platform

VeriSIM Life, 1 Sansome Street, Suite 3500, San Francisco, CA 94104, USA
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These authors contributed equally to this work.
Academic Editor: Francisco Torrens
Molecules 2021, 26(7), 1912; https://doi.org/10.3390/molecules26071912
Received: 7 March 2021 / Revised: 25 March 2021 / Accepted: 26 March 2021 / Published: 29 March 2021
(This article belongs to the Section Computational and Theoretical Chemistry)
The COVID-19 pandemic has reached over 100 million worldwide. Due to the multi-targeted nature of the virus, it is clear that drugs providing anti-COVID-19 effects need to be developed at an accelerated rate, and a combinatorial approach may stand to be more successful than a single drug therapy. Among several targets and pathways that are under investigation, the renin-angiotensin system (RAS) and specifically angiotensin-converting enzyme (ACE), and Ca2+-mediated SARS-CoV-2 cellular entry and replication are noteworthy. A combination of ACE inhibitors and calcium channel blockers (CCBs), a critical line of therapy for pulmonary hypertension, has shown therapeutic relevance in COVID-19 when investigated independently. To that end, we conducted in silico modeling using BIOiSIM, an AI-integrated mechanistic modeling platform by utilizing known preclinical in vitro and in vivo datasets to accurately simulate systemic therapy disposition and site-of-action penetration of the CCBs and ACEi compounds to tissues implicated in COVID-19 pathogenesis. View Full-Text
Keywords: COVID-19; ACE inhibitors; calcium channel blockers; artificial intelligence; drug repurposing COVID-19; ACE inhibitors; calcium channel blockers; artificial intelligence; drug repurposing
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MDPI and ACS Style

Chakravarty, K.; Antontsev, V.G.; Khotimchenko, M.; Gupta, N.; Jagarapu, A.; Bundey, Y.; Hou, H.; Maharao, N.; Varshney, J. Accelerated Repurposing and Drug Development of Pulmonary Hypertension Therapies for COVID-19 Treatment Using an AI-Integrated Biosimulation Platform. Molecules 2021, 26, 1912. https://doi.org/10.3390/molecules26071912

AMA Style

Chakravarty K, Antontsev VG, Khotimchenko M, Gupta N, Jagarapu A, Bundey Y, Hou H, Maharao N, Varshney J. Accelerated Repurposing and Drug Development of Pulmonary Hypertension Therapies for COVID-19 Treatment Using an AI-Integrated Biosimulation Platform. Molecules. 2021; 26(7):1912. https://doi.org/10.3390/molecules26071912

Chicago/Turabian Style

Chakravarty, Kaushik; Antontsev, Victor G.; Khotimchenko, Maksim; Gupta, Nilesh; Jagarapu, Aditya; Bundey, Yogesh; Hou, Hypatia; Maharao, Neha; Varshney, Jyotika. 2021. "Accelerated Repurposing and Drug Development of Pulmonary Hypertension Therapies for COVID-19 Treatment Using an AI-Integrated Biosimulation Platform" Molecules 26, no. 7: 1912. https://doi.org/10.3390/molecules26071912

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