Ajowan (Trachyspermum ammi L.) is considered a valuable spice plant with a high thymol content. Seed yield, essential oil constituents, polyphenolic composition, and antioxidant capacity of ajowan (Trachyspermum ammi L.) populations were evaluated in three (normal, moderate, and severe) water irrigation regimes. The highest essential oil content (5.55%) was obtained under normal condition in the Yazd population. However, both essential oil and seed yield showed significant reductions as a result of water stress. According to gas chromatography–mass spectrometry (GC–MS) analysis, thymol (61.44%), γ-terpinene (26.96%), and p-cymene (20.32%) were identified as the major components of the oil. The highest (89.01%) and the lowest (37.54%) thymol contents were in Farsmar and Hamadan populations in severe stress condition, respectively. Based on HPLC analysis, chlorogenic (3.75–47.35 mg/100 g), caffeic (13.2–40.10 mg/100 g), and ferulic acid (11.25–40.10 mg/100 g) were identified as the major phenolic acids, while rutin was determined as the major flavonoid (11.741–20.123 mg/100 g). Moreover, total phenolic and flavonoid contents were elevated under drought stress treatment, while antioxidants responded inconsistently to stress based on two model systems. Overall, the Yazd population exhibited a superior response to water stress, as evidenced by its less reduced thymol and oil yield content, while Arak and Khormo had the highest accumulation of polyphenolic compounds.

https://www.mdpi.com/2304-8158/11/19/3084/pdf?version=1665559423

Changes in Essential Oil Composition, Polyphenolic Compounds and Antioxidant Capacity of Ajowan (Trachyspermum ammi L.) Populations in Response to Water Deficit

Objective: To explore the novel coronavirus disease 2019 (COVID-19) treatment mechanism and active ingredients of Shufeng Jiedu Capsule by network pharmacology and molecular docking. Methods: TCMSP databases were used to search the chemical composition and target of Shufeng Jiedu Capsule, which was composed of Isatidis Radix, Polygonum cuspidatum, Forsythia suspensa, Phragmitis Rhizoma, Patrinia, Verbena officinalis, Bupleurum chinense, and Glycyrrhiza uralensis. The Swiss target prediction database was used to remove the target with possibility of 0. The corresponding targets of the disease were searched in the GeneCards and OMIM databases with the key words of "coronavirus", "pneumonia", "cough", and "fever". Through the UniProt databases to correct the name of the target point, take the intersection of Shufeng Jiedu Capsule and the disease target point, then use the software of Cytoscape 3.7.2 to build the network of traditional Chinese medicine-compound-target for visualization, through DAVID databases to carry out the GO function enrichment analysis and KEGG pathway enrichment analysis, predict the interaction mechanism of the target, and draw the column and bubble chart for visualization. The novel coronavirus (SARS-CoV-2) 3CL hydrolase was then docking with all compounds and the first five compounds with the least binding energy were selected for docking with angiotensin-converting enzyme II (ACE2). Results: The traditional Chinese medicine-compound-target compound target network contains eight kinds of traditional Chinese medicine-compound-target, 157 compounds and 260 corresponding targets. The key targets were PTGS2, ESR1, AR, etc. There were 393 items in GO functional enrichment analysis (P < 0.05), and 139 signaling pathways in KEGG pathway enrichment analysis. Molecular docking results showed that SARS-CoV-2 3CL hydrolase and ACE2 binding energy of the five core compounds, including 6-(3-oxoindolin-2-ylidene) indolo [2,1-b] quinazolin-12-one, bicuculline, physciondiglucoside, dihydroverticillatine, and licoisoflavanone, was smaller than that of recommended chemical drugs, and the binding energy to ACE2 was similar to that of the recommended chemical drug. Conclusion: The compounds in Shufeng Jiedu Capsule can regulate the signaling pathway of human cytomegalovirus infection, Kaposi's sarcoma associated herpesvirus infection, IL-17 signaling pathway, small cell lung cancer, etc. to treat COVID-19 by binding with SARS-CoV-2 3CL hydrolase and ACE2.

Investigation on mechanism and active components of Shufeng Jiedu Capsule in treatment of COVID-19 based on network pharmacology and molecular docking/ 基于网络药理学与分子对接方法的疏风解毒胶囊治疗新型冠状病毒肺炎(COVID-19)的作用机制与活性成分研究

Drug repurposing is an unconventional approach that is used to investigate new therapeutic aids of existing and shelved drugs. Recent advancement in technologies and the availability of the data of genomics, proteomics, transcriptomics, etc., and with the accessibility of large and reliable database resources, there are abundantly of opportunities to discover drugs by drug repurposing in an efficient manner. The recent pandemic of SARS-COV-2, that caused the death of 6,245,750 human beings to date, has tremendously increase the exceptional usage of bioinformatics tools in interpreting the molecular characterizations of viral infections. In this paper, we have employed various bioinformatics tools such as AutoDock-Vina, PyMol etc. We have found a leading drug candidate Cepharanthine (CEP) that has shown better results and effectiveness than recently used antiviral drug candidates such as Favipiravir, IDX184, Remedesivir, Ribavirin and etc. This paper has analyzed CEP’s potential therapeutic importance as a drug of choice in managing COVID-19 cases. It is anticipated that proposed study would be beneficial for researchers and medical practitioners in handling SARS-CoV-2 and its variant related diseases. 

/pdf/drug-repurposing-for-sars-cov-2-using-molecular-docking-c7siui1y.pdf

Drug Repurposing For SARS-COV-2 Using Molecular Docking

Drug repurposing is an unconventional approach that is used to investigate new therapeutic aids of existing and shelved drugs. Recent advancement in technologies and the availability of the data of genomics, proteomics, transcriptomics, etc., and with the accessibility of large and reliable database resources, there are abundantly of opportunities to discover drugs by drug repurposing in an efficient manner. The recent pandemic of SARS-COV-2, that caused the death of 6,245,750 human beings to date, has tremendously increase the exceptional usage of bioinformatics tools in interpreting the molecular characterizations of viral infections. In this paper, we have employed various bioinformatics tools such as AutoDock-Vina, PyMol etc. We have found a leading drug candidate Cepharanthine (CEP) that has shown better results and effectiveness than recently used antiviral drug candidates such as Favipiravir, IDX184, Remedesivir, Ribavirin and etc. This paper has analyzed CEP’s potential therapeutic importance as a drug of choice in managing COVID-19 cases. It is anticipated that proposed study would be beneficial for researchers and medical practitioners in handling SARS-CoV-2 and its variant related diseases.

Keeping in view the pandemic situation and whose recommendations to search antiviral medicines, biologists, pathologists, and microbiologists started working on that Chinese government has recommended therapeutic application of traditional Chinese medicine (TCM) against COVID-19 in the third edition of COVID-19 Treatment Guidelines (2020) published in January From the day onward, hundreds of herbs have been practiced all over China This chapter has been planned to compile existing information for future utilization of TCM all over the world with better understanding and minimal chances of side effects For well understanding of TCM as reliable treatment (for COVID-19), it is aimed to pool data of TCM from its history of usage against other viruses and against related viruses of SARS-CoV, collection of the data regarding case studies with positive outcomes, detailed pool of knowledge about most practiced (approved/proposed) decoctions, frequently used components of these decoctions, their active ingredients, possible mechanism to inhibit viruses, similarity of SARS-CoV with SARS-CoV-2, and possibility to treat COVID-19 with antiviral drugs previously used against SARS-CoV Additional relevant meta-analyses have been reviewed that may guide about practical implementation of these TCM in the future round the globe

Traditional Chinese Medicines as Possible Remedy Against SARS-CoV-2

Phenolics are pharmaceutically important molecules. Tyrosine and tryptophan are precursors of phenolic metabolism. It was aimed to investigate the potential of exogenously introduced precursors on the phenolic contents in Trachyspermum ammi (L.) Sprague seedlings. The seeds of two local varieties (Chakwal and Desi) were grown in completely randomized design in a growth chamber at 19 ± 2°C with two amino acids (tyrosine and tryptophan) applied (priming and supplementation in rooting medium) at two treatment levels (0, and 1%). Ten days old seedlings were harvested and subjected for growth (root and shoot length, fresh weight and dry weight) and phenolic estimation was done by HPLC method. Presence of seven phenolic acids including quercitin, chromatotropic acid, gallic acid, chlorogenic acid, sinnapic acid, trans 4 hydroxy 3 methoxy cinamic acid and P-courmeric acid was confirmed in both varieties with dissimilar fraction. Poor growth was observed by "Desi" under controlled conditions that were efficiently enhanced by tyrosine and tryptophan treatments. As precursors both amino acids differed for allosteric regulation of the pathway. That varied from application to application and variety to variety too for a pattern of phenolic accumulation. In conclusion, tyrosine and tryptophan application can be useful for farmers for improved growth of T. ammi and for pharmaceutical scientists to modulate metabolites of interest.

Tariq Mahmood

Papers

Traditional Chinese Medicines as Possible Remedy Against SARS-CoV-2

Efficacy of differently applied tyrosine and tryptophan for modulation of phenolic metabolism in Trachyspermum ammi (L.) sprague seedlings.