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Accelerated Repurposing and Drug Development of Pulmonary Hypertension Therapies for COVID-19 Treatment Using an AI-Integrated Biosimulation Platform.
Chakravarty, Kaushik; Antontsev, Victor G; Khotimchenko, Maksim; Gupta, Nilesh; Jagarapu, Aditya; Bundey, Yogesh; Hou, Hypatia; Maharao, Neha; Varshney, Jyotika.
  • Chakravarty K; VeriSIM Life, 1 Sansome Street, Suite 3500, San Francisco, CA 94104, USA.
  • Antontsev VG; VeriSIM Life, 1 Sansome Street, Suite 3500, San Francisco, CA 94104, USA.
  • Khotimchenko M; VeriSIM Life, 1 Sansome Street, Suite 3500, San Francisco, CA 94104, USA.
  • Gupta N; VeriSIM Life, 1 Sansome Street, Suite 3500, San Francisco, CA 94104, USA.
  • Jagarapu A; VeriSIM Life, 1 Sansome Street, Suite 3500, San Francisco, CA 94104, USA.
  • Bundey Y; VeriSIM Life, 1 Sansome Street, Suite 3500, San Francisco, CA 94104, USA.
  • Hou H; VeriSIM Life, 1 Sansome Street, Suite 3500, San Francisco, CA 94104, USA.
  • Maharao N; VeriSIM Life, 1 Sansome Street, Suite 3500, San Francisco, CA 94104, USA.
  • Varshney J; VeriSIM Life, 1 Sansome Street, Suite 3500, San Francisco, CA 94104, USA.
Molecules ; 26(7)2021 Mar 29.
Article in English | MEDLINE | ID: covidwho-1159212
ABSTRACT
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.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / Drug Repositioning / COVID-19 Drug Treatment / Hypertension, Pulmonary Type of study: Prognostic study Topics: Long Covid Limits: Humans Language: English Journal subject: Biology Year: 2021 Document Type: Article Affiliation country: Molecules26071912

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / Drug Repositioning / COVID-19 Drug Treatment / Hypertension, Pulmonary Type of study: Prognostic study Topics: Long Covid Limits: Humans Language: English Journal subject: Biology Year: 2021 Document Type: Article Affiliation country: Molecules26071912