SAR and QSAR in Environmental Research最新文献_第9页

QSAR study of tetrahydropteridin derivatives as polo-like kinase 1(PLK1) Inhibitors with molecular docking and dynamics study. 四氢蝶啶衍生物作为多聚样激酶 1（PLK1）抑制剂的 QSAR 研究以及分子对接和动力学研究

IF 3 3区环境科学与生态学

SAR and QSAR in Environmental Research Pub Date : 2023-02-01 Epub Date: 2023-02-06 DOI: 10.1080/1062936X.2023.2167860

Garima, S Sharma, J Sindhu, P Kumar

{"title":"QSAR study of tetrahydropteridin derivatives as polo-like kinase 1(PLK1) Inhibitors with molecular docking and dynamics study.","authors":"Garima, S Sharma, J Sindhu, P Kumar","doi":"10.1080/1062936X.2023.2167860","DOIUrl":"10.1080/1062936X.2023.2167860","url":null,"abstract":"PLK1 is the key target for dealing with different cancer because it plays an important role in cell proliferation. According to the regulation of OECD, a QSAR model was developed from a dataset of 68 tetrahydropteridin derivatives. Three descriptors (maxHaaCH, ATSC7i, AATS7m) were considered for the development of the QSAR model. The reliability and predictability of the developed QSAR model were evaluated by various statistical parameters (r2 = 0.8213, r2ext = 0.8771 and CCCext = 0.9364). The maxHaaCH descriptor is positively correlated to pIC50 whereas, the ATSC7i and AATS7m are negatively correlated with pIC50. The QSAR model explains all the structural features and shows a good correlation with the activity. Based on molecular modelling techniques, five compounds (D1-D5) were designed. Molecular docking and dynamics studies of the most active compound were performed with PDB ID: 2RKU. The results of the present investigation may be employed to identify and develop effective inhibitors for the treatment of PLK1-related pathophysiological disorders.","PeriodicalId":21446,"journal":{"name":"SAR and QSAR in Environmental Research","volume":null,"pages":null},"PeriodicalIF":3.0,"publicationDate":"2023-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10871659","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2

Turning down PI3K/AKT/mTOR signalling pathway by natural products: an in silico multi-target approach. 通过天然产物下调PI3K/AKT/mTOR信号通路:一种多靶点方法。

IF 3 3区环境科学与生态学

SAR and QSAR in Environmental Research Pub Date : 2023-02-01 DOI: 10.1080/1062936X.2023.2181392

N Abd Emoniem, R M Mukhtar, H Ghaboosh, E M Elshamly, M A Mohamed, T Elsaman, A A Alzain

{"title":"Turning down PI3K/AKT/mTOR signalling pathway by natural products: an in silico multi-target approach.","authors":"N Abd Emoniem, R M Mukhtar, H Ghaboosh, E M Elshamly, M A Mohamed, T Elsaman, A A Alzain","doi":"10.1080/1062936X.2023.2181392","DOIUrl":"https://doi.org/10.1080/1062936X.2023.2181392","url":null,"abstract":"The PI3K/AKT/mTOR pathway is a significant target for cancer drug discovery. Many efforts have focused on discovering new inhibitors against key kinase proteins involved in this pathway for cancer treatment. PI3K/mTOR dual inhibitors, such as PKI-179, have been reported to be more effective than agents that act only on a single protein target. The present computational study aimed to discover triple target inhibitors against PI3K, AKT, and mTOR proteins. Accordingly, the PI3K protein bound with the ligand was used as input for e-pharmacophore modelling to generate the pharmacophore hypothesis and then screened for a library of 270,540 natural products from the Zinc database resulting in 57,220 compounds that matched the hypothesis. These compounds were then docked into the active site of PI3K, resulting in 292 compounds with better docking scores than the co-crystallized ligand. These compounds were re-docked into AKT and mTOR proteins. Besides, MM-GBSA binding free energy calculations, MD simulations, and ADMET prediction were carried out, leading to 5 potential triple-target inhibitors namely, ZINC000014644152, ZINC000014760695, ZINC000014644839, ZINC000095099451, and ZINC000005998557. In conclusion, these inhibitors may be possible leads for inhibiting PI3K/AKT/mTOR pathway, and they may be further evaluated in vitro and clinically as anticancer agents.","PeriodicalId":21446,"journal":{"name":"SAR and QSAR in Environmental Research","volume":null,"pages":null},"PeriodicalIF":3.0,"publicationDate":"2023-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10866111","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 3

iACP-GE: accurate identification of anticancer peptides by using gradient boosting decision tree and extra tree. iACP-GE:利用梯度增强决策树和额外树对抗癌肽进行准确鉴定。

IF 3 3区环境科学与生态学

SAR and QSAR in Environmental Research Pub Date : 2023-01-01 DOI: 10.1080/1062936X.2022.2160011

Y Liang, X Ma

{"title":"iACP-GE: accurate identification of anticancer peptides by using gradient boosting decision tree and extra tree.","authors":"Y Liang, X Ma","doi":"10.1080/1062936X.2022.2160011","DOIUrl":"https://doi.org/10.1080/1062936X.2022.2160011","url":null,"abstract":"Cancer is one of the main diseases threatening human life, accounting for millions of deaths around the world each year. Traditional physical and chemical methods for cancer treatment are extremely time-consuming, lab-intensive, expensive, inefficient and difficult to be applied in a high-throughput way. Hence, it is an urgent task to develop automated computational methods to enable fast and accurate identification of anticancer peptides (ACPs). In this paper, we develop a novel model named iACP-GE to identify ACPs. Multi-features are extracted by using binary encoding, enhanced grouped amino acid composition and BLOSUM62 encoding based on the N5C5 sequence, as well as detrended forward moving-average auto-cross correlation analysis based on physicochemical properties of 20 natural amino acids. Thus, 835 features are obtained for each sample, in order to avoid information redundancy, gradient boosting decision tree was adopted as the feature selection strategy. Then, the optimal feature subset is input to the extra tree classifier. The accuracies of ACP740 and ACP240 datasets with the 5-fold cross-validation were 90.54% and 91.25%, respectively. Experimental results indicate that iACP-GE significantly outperforms several existing models on ACP740 and ACP240 datasets and can be used as an effective tool for the identification of ACPs. The datasets and source codes for iACP-GE are available at https://github.com/yunyunliang88/iACP-GE.","PeriodicalId":21446,"journal":{"name":"SAR and QSAR in Environmental Research","volume":null,"pages":null},"PeriodicalIF":3.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9280817","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2

Binding modes of GDP, GTP and GNP to NRAS deciphered by using Gaussian accelerated molecular dynamics simulations. 利用高斯加速分子动力学模拟，破解了GDP、GTP和GNP与NRAS的结合模式。

IF 3 3区环境科学与生态学

SAR and QSAR in Environmental Research Pub Date : 2023-01-01 DOI: 10.1080/1062936X.2023.2165542

H Y Bao, W Wang, H B Sun, J Z Chen

{"title":"Binding modes of GDP, GTP and GNP to NRAS deciphered by using Gaussian accelerated molecular dynamics simulations.","authors":"H Y Bao, W Wang, H B Sun, J Z Chen","doi":"10.1080/1062936X.2023.2165542","DOIUrl":"https://doi.org/10.1080/1062936X.2023.2165542","url":null,"abstract":"Probing binding modes of GDP, GTP and GNP to NRAS are of significance for understanding the regulation mechanism on the activity of RAS proteins. Four separate Gaussian accelerated molecular dynamics (GaMD) simulations were performed on the apo, GDP-, GTP- and GNP-bound NRAS. Dynamics analyses suggest that binding of three ligands highly affects conformational states of the switch domains from NRAS, which disturbs binding of NRAS to its effectors. The analyses of free energy landscapes (FELs) indicate that binding of GDP, GTP and GNP induces more energetic states of NRAS compared to the apo NRAS but the presence of GNP makes the switch domains more ordered than binding of GDP and GNP. The information of interaction networks of ligands with NRAS reveals that the π-π interaction of residue F28 and the salt bridge interactions of K16 and D119 with ligands stabilize binding of GDP, GTP and GNP to NRAS. Meanwhile magnesium ion plays a bridge role in interactions of ligands with NRAS, which is favourable for associations of GDP, GTP and GNP with NRAS. This work is expected to provide useful information for deeply understanding the function and activity of NRAS.","PeriodicalId":21446,"journal":{"name":"SAR and QSAR in Environmental Research","volume":null,"pages":null},"PeriodicalIF":3.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9282721","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 5

In silico package models for deriving values of solute parameters in linear solvation energy relationships. 线性溶剂化能关系中溶质参数值的硅封装模型。

IF 3 3区环境科学与生态学

SAR and QSAR in Environmental Research Pub Date : 2023-01-01 DOI: 10.1080/1062936X.2022.2162576

Z J Xiao, J W Chen, Y Wang, Z Y Wang

{"title":"In silico package models for deriving values of solute parameters in linear solvation energy relationships.","authors":"Z J Xiao, J W Chen, Y Wang, Z Y Wang","doi":"10.1080/1062936X.2022.2162576","DOIUrl":"https://doi.org/10.1080/1062936X.2022.2162576","url":null,"abstract":"Environmental partitioning influences fate, exposure and ecological risks of chemicals. Linear solvation energy relationship (LSER) models may serve as efficient tools for estimating environmental partitioning parameter values that are commonly deficient for many chemicals. Nonetheless, scarcities of empirical solute parameter values of LSER models restricted the application. This study developed and evaluated in silico methods and models to derive the values, in which excess molar refraction, molar volume and logarithm of hexadecane/air partition coefficient were computed from density functional theory; dipolarity/polarizability parameter, solute H-bond acidity and basicity parameters were predicted by quantitative structure-activity relationship models developed with theoretical molecular descriptors. New LSER models on four physicochemical properties relevant with environmental partitioning (n-octanol/water partition coefficients, n-octanol/air partition coefficients, water solubilities, sub-cooled liquid vapour pressures) were constructed using the in silico solute parameter values, which exhibited comparable performance with conventional LSER models using the empirical solute parameter values. The package models for deriving the LSER solute parameter values, with advantages that they are free of instrumental determinations, may lay the foundation for high-throughput estimating environmental partition parameter values of diverse organic chemicals.","PeriodicalId":21446,"journal":{"name":"SAR and QSAR in Environmental Research","volume":null,"pages":null},"PeriodicalIF":3.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9281251","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Energy decomposition and waterswapping analysis to investigate the SNP associated DPD mediated 5-FU resistance. 能量分解和水交换分析研究SNP相关的DPD介导的5-FU抗性。

IF 3 3区环境科学与生态学

SAR and QSAR in Environmental Research Pub Date : 2023-01-01 DOI: 10.1080/1062936X.2023.2165146

H Verma, J Doshi, G Narendra, B Raju, P K Singh, O Silakari

{"title":"Energy decomposition and waterswapping analysis to investigate the SNP associated DPD mediated 5-FU resistance.","authors":"H Verma, J Doshi, G Narendra, B Raju, P K Singh, O Silakari","doi":"10.1080/1062936X.2023.2165146","DOIUrl":"https://doi.org/10.1080/1062936X.2023.2165146","url":null,"abstract":"5-fluorouracil is an essential component of systemic chemotherapy for colon, breast, head, and neck cancer patients. However, tumoral overexpression of the dihydropyrimidine dehydrogenase has rendered 5-FU clinically ineffective by inactivating it to 5'-6'-dihydro fluorouracil. The responses to 5-FU in terms of efficacy and toxicity greatly differ depending upon the population group, because of variability in the DPD activity levels. In the current study, key active site amino acids involved in the 5-FU inactivation were investigated by modelling the 3D structure of human DPD in a complex with 5-FU. The identified amino acids were analyzed for their possible missense mutations available in dbSNP database. Out of 12 missense SNPs, four were validated either by sequencing in the 1000 Genomes project or frequency/genotype data. The recorded validated missense SNPs were further considered to analyze the effect of their respective alterations on 5-FU binding. Overall findings suggested that population bearing the Glu611Val DPD mutation (rs762523739) is highly vulnerable to 5-FU resistance. From the docking, electrostatic complementarity, dynamics, and energy decomposition analyses it was found that the above mutation showed superior scores than the wild DPD -5FU complex. Therefore, prescribing prodrug NUC-3373 or DPD inhibitors (Gimeracil/3-Cyano-2,6-Dihydroxypyridines) as adjuvant therapy may overcome the 5-FU resistance.","PeriodicalId":21446,"journal":{"name":"SAR and QSAR in Environmental Research","volume":null,"pages":null},"PeriodicalIF":3.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10773305","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A comparative quantitative structural assessment of benzothiazine-derived HDAC8 inhibitors by predictive ligand-based drug designing approaches. 基于预测配体的药物设计方法对苯并噻嗪类HDAC8抑制剂的比较定量结构评估。

IF 3 3区环境科学与生态学

SAR and QSAR in Environmental Research Pub Date : 2022-12-01 DOI: 10.1080/1062936X.2022.2155241

S Banerjee, S K Baidya, N Adhikari, T Jha

{"title":"A comparative quantitative structural assessment of benzothiazine-derived HDAC8 inhibitors by predictive ligand-based drug designing approaches.","authors":"S Banerjee, S K Baidya, N Adhikari, T Jha","doi":"10.1080/1062936X.2022.2155241","DOIUrl":"https://doi.org/10.1080/1062936X.2022.2155241","url":null,"abstract":"Histone deacetylase 8 (HDAC8) is a verified biomolecular target associated with diverse diseases including cancer. Though several HDAC inhibitors emerged effective against such diseases, no selective HDAC8 inhibitor is approved to date. Therefore, the development of potent HDAC8-selective inhibitors is inevitable to combat such diseases. Here, some benzothiazine-derived HDAC8 inhibitors were considered for a comparative QSAR analysis which may elucidate the prime structural components responsible for modulating their efficacy. Several outcomes from these diverse modelling techniques justified one another and thus validated each other. The ligand-based pharmacophore modelling study identified ring aromatic, positive ionizable, and hydrophobic features as essential structural attributes for HDAC8 inhibition. Besides, MLR, HQSAR and field-based 3D-QSAR studies signified the utility of the positive ionizable and hydrophobic features for potent HDAC8 inhibition. Again, the field-based 3D-QSAR study provided useful insight regarding the substitution in the fused phenyl ring. Moreover, the current observations also validated the previously reported molecular docking observations. Based on the outcomes, some new molecules were designed and predicted. Therefore, this comparative structural analysis of these HDAC8 inhibitors will surely assist in the development of potent HDAC8 inhibitors as promising anticancer therapeutics in the future.","PeriodicalId":21446,"journal":{"name":"SAR and QSAR in Environmental Research","volume":null,"pages":null},"PeriodicalIF":3.0,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10433139","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Experimental evaluation and structure-activity relationship analysis of bridged-ring terpenoid derivatives as novel Blattella germanica repellent. 新型德国小蠊驱虫剂桥环萜类衍生物的实验评价及构效关系分析。

IF 3 3区环境科学与生态学

SAR and QSAR in Environmental Research Pub Date : 2022-12-01 DOI: 10.1080/1062936X.2022.2154838

J Wang, H Si, Y Liu, J Song, P Wang, H Luo, S Chen, G Fan, X Rao, Z Wang, S Liao

{"title":"Experimental evaluation and structure-activity relationship analysis of bridged-ring terpenoid derivatives as novel Blattella germanica repellent.","authors":"J Wang, H Si, Y Liu, J Song, P Wang, H Luo, S Chen, G Fan, X Rao, Z Wang, S Liao","doi":"10.1080/1062936X.2022.2154838","DOIUrl":"https://doi.org/10.1080/1062936X.2022.2154838","url":null,"abstract":"Cockroaches are urban pests that are very difficult to control. Using repellents is a green, safe and effective strategy for their control. In order to find novel cockroach repellents, the repellent activity of 45 bridged-ring terpenoid derivatives synthesized from β-pinene against Blattella germanica was tested. The relationship between the molecular structure of these bridged-ring terpenoid derivatives and their repellent activity against Blattella germanica was also analysed. The results show that some of the bridged-ring terpenoid derivatives exhibit good repellent activity against Blattella germanica, and six compounds (RR = 60.44-87.32%) show higher repellent activity against Blattella germanica than DEET (RR = 54.77%), making them promising for development as new cockroach repellents. Quantitative structure-activity relationship (QSAR) analysis revealed that the HOMO-1 energy, Kier and Hall index (order 2), Balaban index, and relative positive charged surface area of bridged-ring terpenoid derivatives have effects on repellent activity against Blattella germanica. The present study may provide a theoretical basis for the high-value use of β-pinene and can be helpful to the development of novel repellents against Blattella germanica.","PeriodicalId":21446,"journal":{"name":"SAR and QSAR in Environmental Research","volume":null,"pages":null},"PeriodicalIF":3.0,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10794149","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

A mechanism-based fate model of pesticide solutions on the plant surface under aerial application. 空中施用农药溶液在植物表面的宿命机理模型。

IF 3 3区环境科学与生态学

SAR and QSAR in Environmental Research Pub Date : 2022-12-01 DOI: 10.1080/1062936X.2022.2148738

Z Li, H Wang, S Xiao

{"title":"A mechanism-based fate model of pesticide solutions on the plant surface under aerial application.","authors":"Z Li, H Wang, S Xiao","doi":"10.1080/1062936X.2022.2148738","DOIUrl":"https://doi.org/10.1080/1062936X.2022.2148738","url":null,"abstract":"Pesticide residues on plant surfaces are a primary source of pesticide bioaccumulation in crops. In this context, we propose a mechanism-based model for understanding the pesticide fate on the plant surface following aerial application, taking into account fate modelling of the pesticide spray solution on the plant surface. Using chlorothalonil as an example, the simulation results revealed that the spray solution dissipated rapidly after aerial application, resulting in the formation of a saturated pesticide solution, which facilitated the diffusion process of the pesticide residue from the plant surface into the peel tissue. The proposed model generated higher simulated residue concentrations in the peel or pulp than the current model, owing to the proposed model's assumption of rapid dissipation of the spray solution. This indicated that the proposed model specified the influence of the spray solution on the plant's exposure to residues via the surface deposition pathway, whereas the current modelling approach presented a generic estimate of the residue dissipation on the plant surface that linked to the residue's fate in the soil.","PeriodicalId":21446,"journal":{"name":"SAR and QSAR in Environmental Research","volume":null,"pages":null},"PeriodicalIF":3.0,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10428658","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Insights from computational studies on the potential of natural compounds as inhibitors against SARS-CoV-2 spike omicron variant. 对天然化合物作为SARS-CoV-2刺突组粒变体抑制剂潜力的计算研究的见解。

IF 3 3区环境科学与生态学

SAR and QSAR in Environmental Research Pub Date : 2022-12-01 DOI: 10.1080/1062936X.2022.2152486

A A Alzain

{"title":"Insights from computational studies on the potential of natural compounds as inhibitors against SARS-CoV-2 spike omicron variant.","authors":"A A Alzain","doi":"10.1080/1062936X.2022.2152486","DOIUrl":"https://doi.org/10.1080/1062936X.2022.2152486","url":null,"abstract":"Coronavirus disease 2019 (COVID-19) is a major global health emergency, with more than six million deaths worldwide. It is becoming increasingly challenging to treat COVID-19 due to the emergence of novel variants. The omicron variant is capable to evade defences and spread quickly. Among many validated COVID-19 targets, the spike (S) protein plays an important role in receptor recognition (via the S1 subunit) and membrane fusion (via the S2 subunit). The S protein is one of the vital targets for the development of drugs to combat this illness. In this research, we applied various computational methods such as molecular docking, molecular dynamics, MM-GBSA calculations, and ADMET prediction to identify potential natural products from Saudi medicinal plants against the spike omicron variant. As a result, three compounds (LTS0002490, LTS0117007, and LTS0217912) were identified with better binding affinity to the spike omicron variant compared to the reference compound (VE607). In addition, these compounds showed stable interactions with the target during molecular dynamics simulations for 140 ns. Last, these compounds have optimal ADMET properties. We suggest that these compounds may be considered promising hits to treat COVID-19 if experimentally validated.","PeriodicalId":21446,"journal":{"name":"SAR and QSAR in Environmental Research","volume":null,"pages":null},"PeriodicalIF":3.0,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10428894","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 5