Tianqing Nie

A Synergistic Multimodal DEL-Driven Strategy with In Silico Guidance for SARS-CoV-2 PLpro Inhibitor Discovery

Xudong Wang, Z.H. Liu, Fei Bian, Tianqing Nie et autres

The SARS-CoV-2 papain-like protease (PLpro) is a pivotal antiviral target due to its essential roles in viral replication and host immune evasion. Here, we report a synergistic, multimodal strategy driven by DNA-encoded libraries (DEL) and integrated with in silico guidance for the …

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SARS-CoV-2 3CLpro mutations T21I and E166A confer differential resistance to simnotrelvir, bofutrelvir, and ensitrelvir

Lu Chen, Haixia Su, Weijuan Shang, Tianqing Nie et autres

ABSTRACT Inhibiting the catalytic activity of 3CLpro is a mainstream strategy to block coronavirus replication. However, the appearance of SARS-CoV-2 3CLpro resistance to protease inhibitors raises concerns for effective therapies. In this work, we first investigated the resistance profile of simnotrelvir, an …

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Structure‐Based Development of Ultra‐Broad‐Spectrum 3C‐Like Protease Inhibitors

Haixia Su, Tianqing Nie, Guofeng Chen, Muya Xiong et autres

Abstract Recurrence of coronavirus outbreaks and zoonotic origins of human coronaviruses underscore the importance of developing pan‐coronavirus antivirals. The highly conserved 3C‐like protease (3CL pro ) in coronaviruses, together with the well‐established druggability, makes it an ideal target for broad‐spectrum antiviral therapeutics. …

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Retraction notice to “Design, synthesis and biological evaluation of betulinic acid derivatives as potential inhibitors of 3CL-protease of SARS-CoV-2“ [STE 202 (2024) 109351]

Yaowen Liu, Tianqing Nie, Jinjun Hou, Huali Long et autres

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Structure-based rational design of viral protease inhibitors: case studies of approved drugs

Muya Xiong, Tianqing Nie, Haixia Su, Yechun Xu

Dynamic Cap‐Mediated Substrate Access and Potent Inhibitor Design of Monkeypox Virus I7L Protease

Haixia Su, Guoqing Wu, Muya Xiong, Yuhang Wang et autres

Monkeypox virus (MPXV), an orthopoxvirus that has long been endemic in Africa, has posed a significant global health threat since 2022. The I7L protease, a highly conserved cysteine proteinase essential for orthopoxvirus replication, represents a promising target for broad-spectrum antiviral drug development. …

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Potency Prediction of Covalent Inhibitors against SARS-CoV-2 3CL-like Protease and Multiple Mutants by Multiscale Simulations

Muya Xiong, Tianqing Nie, Zhewen Li, Meng-Jun Hu et autres

3-Chymotrypsin-like protease (3CL pro ) is a prominent target against pathogenic coronaviruses. Expert knowledge of the cysteine-targeted covalent reaction mechanism is crucial to predict the inhibitory potency of approved inhibitors against 3CL pro s of SARS-CoV-2 variants and perform structure-based drug design …

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Discovery of Novel Nonpeptidic and Noncovalent Small Molecule 3CL pro Inhibitors as anti-SARS-CoV-2 Drug Candidate

Zhidong Jiang, Bo Feng, Lu Chen, Tianqing Nie et autres

SARS-CoV-2 has still been threatening global public health with its emerging variants. Our previous work reported lead compound JZD-07 that displayed good 3CL pro inhibitory activity. Here, an in-depth structural optimization for JZD-07 was launched to obtain more desirable drug candidates for …

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RETRACTED: Design, synthesis and biological evaluation of betulinic acid derivatives as potential inhibitors of 3CL-protease of SARS-CoV-2

Yaowen Liu, Tianqing Nie, Jinjun Hou, Huali Long et autres

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Correction: Discovery of novel non-peptidic and non-covalent small-molecule 3CLpro inhibitors as potential candidate for COVID-19 treatment

Zhidong Jiang, Bo Feng, Yumin Zhang, Tianqing Nie et autres

Correction to: Signal Transduction and Targeted Therapy https://doi.org/10.1038/s41392-023-01482-9 , published online 22 May 2023

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Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir

Xiangrui Jiang, Haixia Su, Weijuan Shang, Feng C. Zhou et autres

Abstract The persistent pandemic of coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and its variants accentuates the great demand for developing effective therapeutic agents. Here, we report the development of an orally bioavailable SARS-CoV-2 3C-like protease …

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Discovery and Mechanism Study of SARS-CoV-2 3C-like Protease Inhibitors with a New Reactive Group

Pengxuan Ren, Hui Li, Tianqing Nie, Xiaoqin Jian et autres

3CL pro is an attractive target for the treatment of COVID-19. Using the scaffold hopping strategy, we identified a potent inhibitor of 3CL pro ( 3a ) that contains a thiocyanate moiety as a novel warhead that can form a covalent bond …

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