scholarly journals In silico screening of Chinese herbal medicines with the potential to directly inhibit 2019 novel coronavirus

2020 ◽  
Vol 18 (2) ◽  
pp. 152-158 ◽  
Author(s):  
Deng-hai Zhang ◽  
Kun-lun Wu ◽  
Xue Zhang ◽  
Sheng-qiong Deng ◽  
Bin Peng
Keyword(s):  
In Silico ◽  
Herbal Medicines ◽  
In Silico Screening ◽  
Chinese Herbal Medicines ◽  
Chinese Herbal ◽  
Novel Coronavirus

In-silico ADME Studies for New Drug Discovery: From Chemical Compounds to Chinese Herbal Medicines

2017 ◽  
Vol 18 (6) ◽  
Author(s):  
Guojun Yan ◽  
Xiaobing Wang ◽  
Zhou Chen ◽  
Xianhui Wu ◽  
Jinhuo Pan ◽  
...  
Keyword(s):  
Drug Discovery ◽  
In Silico ◽  
Herbal Medicines ◽  
Chemical Compounds ◽  
Chinese Herbal Medicines ◽  
Chinese Herbal ◽  
New Drug

Design and in-silico screening of Peptide Nucleic Acid (PNA) inspired novel pronucleotide scaffolds targeting COVID-19

2020 ◽  
Vol 16 ◽  
Author(s):  
Bichismita Sahu ◽  
Santosh Kumar Behera ◽  
Rudradip Das ◽  
Tanay Dalvi ◽  
Arnab Chowdhury ◽  
...  
Keyword(s):  
Nucleic Acid ◽  
In Silico ◽  
Peptide Nucleic Acid ◽  
Large Set ◽  
Nonstructural Proteins ◽  
In Silico Screening ◽  
Replication Process ◽  
Enveloped Virus ◽  
Treatment Regimens ◽  
Novel Coronavirus

Introduction: The outburst of the novel coronavirus COVID-19, at the end of December 2019 has turned itself into a pandemic taking a heavy toll on human lives. The causal agent being SARS-CoV-2, a member of the long-known Coronaviridae family, is a positive sense single-stranded enveloped virus and quite closely related to SARS-CoV. It has become the need of the hour to understand the pathophysiology of this disease, so that drugs, vaccines, treatment regimens and plausible therapeutic agents can be produced. Methods: In this regard, recent studies uncovered the fact that the viral genome of SARS-CoV-2 encodes nonstructural proteins like RNA dependent RNA polymerase (RdRp) which is an important tool for its transcription and replication process. A large number of nucleic acid based anti-viral drugs are being repurposed for treating COVID-19 targeting RdRp. Few of them are in the advanced stage of clinical trials including Remdesivir. While performing close investigation of the large set of nucleic acid based drugs, we were surprised to find that the synthetic nucleic acid backbone is explored very little or rare. Results: We have designed scaffolds derived from peptide nucleic acid (PNA) and subjected them for in-silico screening systematically. These designed molecules have demonstrated excellent binding towards RdRp. Compound 12 was found to possess similar binding affinity as Remdesivir with comparable pharmacokinetics. However, the in-silico toxicity prediction indicates compound 12 may be a superior molecule which can be explored further due to its excellent safety-profile with LD50 (12,000mg/kg) as opposed to Remdesivir (LD50 =1000mg/kg). Conclusion: Compound 12 falls in the safe category of class 6. Synthetic feasibility, equipotent binding and very low toxicity of this peptide nucleic acid derived compounds can serve as a leading scaffold to design, synthesize and evaluate many of similar compounds for the treatment of COVID-19.

scholarly journals In Silico Screening of Natural Products Isolated from Mexican Herbal Medicines against COVID-19

Biomolecules ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 216
Author(s):  
Nadia A. Rivero-Segura ◽  
Juan C. Gomez-Verjan
Keyword(s):  
Natural Products ◽  
In Silico ◽  
Herbal Medicines ◽  
In Silico Screening ◽  
Docking Analysis ◽  
Physiologically Based Pharmacokinetic ◽  
Important Challenge ◽  
Emodin Anthrone ◽  
Therapeutic Tools ◽  
Vaccine Distribution

The COVID-19 pandemic has already taken the lives of more than 2 million people worldwide, causing several political and socio-economic disturbances in our daily life. At the time of publication, there are non-effective pharmacological treatments, and vaccine distribution represents an important challenge for all countries. In this sense, research for novel molecules becomes essential to develop treatments against the SARS-CoV-2 virus. In this context, Mexican natural products have proven to be quite useful for drug development; therefore, in the present study, we perform an in silico screening of 100 compounds isolated from the most commonly used Mexican plants, against the SARS-CoV-2 virus. As results, we identify ten compounds that meet leadlikeness criteria (emodin anthrone, kaempferol, quercetin, aesculin, cichoriin, luteolin, matricin, riolozatrione, monocaffeoyl tartaric acid, aucubin). According to the docking analysis, only three compounds target the key proteins of SARS-CoV-2 (quercetin, riolozatrione and cichoriin), but only one appears to be safe (cichoriin). ADME (absorption, distribution, metabolism and excretion) properties and the physiologically based pharmacokinetic (PBPK) model show that cichoriin reaches higher lung levels (100 mg/Kg, IV); therefore, it may be considered in developing therapeutic tools.

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