Dataset Information

Striking Similarities between CDRs in Some mAbs That Neutralize COVID-19.

ABSTRACT: Four of five different monoclonal antibodies (mAbs) that have been crystallized in complex with the receptor binding domain (RBD) of the SARS-CoV-2 spike protein (S) have remarkably similar primary and secondary loop structures at the heavy chain complementarity-determining regions (HCDR) 1 and 2. All these reports give a structural basis for the deceptively difficult problem of accurate peptidomimetic loop mimic design.

SUBMITTER: Mi T

PROVIDER: S-EPMC7423023 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature

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Striking Similarities between CDRs in Some mAbs That Neutralize COVID-19.

Mi Tianxiong T Burgess Kevin K

ACS medicinal chemistry letters 20200810 9

Four of five different monoclonal antibodies (mAbs) that have been crystallized in complex with the receptor binding domain (RBD) of the SARS-CoV-2 spike protein (S) have remarkably similar primary and secondary loop structures at the heavy chain complementarity-determining regions (HCDR) 1 and 2. All these reports give a structural basis for the deceptively difficult problem of accurate peptidomimetic loop mimic design. ...[more]

PMID: 32934769

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Project description:Designing anticoronavirus disease 2019 (anti-COVID-19) agents is the primary concern of medicinal chemists/drug designers nowadays. Repurposing of known active compounds against the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a new effective and time-saving trend in anti-COVID-19 drug discovery. Thorough inhibition of the coronaviral-2 proteins (i.e., multitarget inhibition) is a possible powerful favorable strategy for developing effectively potent drugs for COVID-19. In this new research study, I succeeded to repurpose the two antioxidant polyhydroxy-1,3,4-oxadiazole compounds CoViTris2020 and ChloViD2020 as the first multitarget coronaviral protein blockers with extremely higher potencies (reach about 65 and 304 times, for CoViTris2020, and 20 and 93 times, for ChloViD2020, more potent than remdesivir and favipiravir, respectively). These two 2,5-disubstituted-1,3,4-oxadiazoles were computationally studied (through molecular docking in almost all SARS-CoV-2 proteins) and biologically assessed (through a newly established robust in vitro anti-COVID-19 assay) for their anticoronaviral-2 bioactivities. The data obtained from the docking investigation showed that both ligands promisingly exhibited very strong inhibitory binding affinities with almost all docked enzymes (e.g., they displayed extremely lower binding energies of -?12.00 and -?9.60 kcal/mol, respectively, with the SARS-CoV-2 RNA-dependent RNA polymerase "RdRp"). The results of the biological assay revealed that CoViTris2020 and ChloViD2020 significantly displayed very high anti-COVID-19 activities (anti-SARS-CoV-2 EC50?=?0.31 and 1.01 ?M, respectively). Further in vivo/clinical studies for the development of CoViTris2020 and ChloViD2020 as anti-COVID-19 medications are required. In brief, the ascent of CoViTris2020 and ChloViD2020 as the two lead members of the novel family of anti-COVID-19 polyphenolic 2,5-disubstituted-1,3,4-oxadiazole derivatives represents a promising hope in COVID-19 therapy. CoViTris2020 and ChloViD2020 inhibit SARS-CoV-2 life cycle with surprising EC50 values of 0.31 and 1.01 ?M, respectively. CoViTris2020 strongly inhibits coronaviral-2 RdRp with exceptionally lower inhibitory binding energy of - 12.00 kcal/mol.

Dataset Information

Striking Similarities between CDRs in Some mAbs That Neutralize COVID-19.

Publications

Striking Similarities between CDRs in Some mAbs That Neutralize COVID-19.

Similar Datasets

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