Anti-Infective Agents最新文献

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Cefradine Schiff Bases and their Metal Salts as Potential Anti-Infective Agents 作为潜在抗感染药物的头孢拉定席夫碱及其金属盐
Anti-Infective Agents Pub Date : 2024-05-14 DOI: 10.2174/0122113525303362240429092531
Mohsin Ali, Obaid-ur-Rahman Abid, Wajid Rehman, Muhammad Shahid, Shumaila, Hifza Khan
{"title":"Cefradine Schiff Bases and their Metal Salts as Potential Anti-Infective Agents","authors":"Mohsin Ali, Obaid-ur-Rahman Abid, Wajid Rehman, Muhammad Shahid, Shumaila, Hifza Khan","doi":"10.2174/0122113525303362240429092531","DOIUrl":"https://doi.org/10.2174/0122113525303362240429092531","url":null,"abstract":"\u0000\u0000A series of schiff bases(3-8) were synthesized by the reaction of cefradine with six different aldehydes/ketones.\u0000\u0000\u0000\u0000These Schiff bases (3-8) were treated with different bases/salts (NaOH, KOH, Ca(OH)2, Ba(OH)2, Ag(NO)3) to get their metal salts. The structures of the products were as-certained by spectroscopic data. The synthesized compounds were tested for biological activities against Staphylococcus aureus (gram-positive bacterium) and Escherichia coli (gram-negative bacterium).\u0000\u0000\u0000\u0000In general, low activities in most of the synthesized compounds were observed.\u0000\u0000\u0000\u0000A general reduction in the activities of most of the synthesized compounds in com-parison to cefradine can be linked to the unavailability of the free amino group of cefradine by its involvement in the synthesis of imine derivatives.\u0000\u0000\u0000\u0000All the synthesized compounds were evaluated for anti-bacterial activity against two bacterial strains S.aureus and E.coli. Compound 23 shows the best activity against both the strains S. aureus and E.coli. Compounds 18, 5, 11 and 27 show good activity against S. aureus while compounds 5, 26, 27, 3, 13, 18, 19 show good activity against E. coli.\u0000\u0000\u0000\u0000Reduced activities of most of the synthesized derivatives in comparison to cefradine can be linked to unavailability of free NH2 group of cefradine for any interaction by its involvement in derivatization.\u0000","PeriodicalId":7951,"journal":{"name":"Anti-Infective Agents","volume":"15 16","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140980857","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Management of Gingivitis: Contemporary Approaches and Recent Therapeutic Advancements 牙龈炎的治疗:当代方法和最新治疗进展
Anti-Infective Agents Pub Date : 2024-04-04 DOI: 10.2174/0122113525287883240312084729
Y. R. Girbane, Pranay Wal, Riya Khare, Sanjiban Utpalkumar Sarkar, Manish R. Bhise, Virendra Singh, Lalit Kumar Tyagi, A. Wal
{"title":"Management of Gingivitis: Contemporary Approaches and Recent Therapeutic Advancements","authors":"Y. R. Girbane, Pranay Wal, Riya Khare, Sanjiban Utpalkumar Sarkar, Manish R. Bhise, Virendra Singh, Lalit Kumar Tyagi, A. Wal","doi":"10.2174/0122113525287883240312084729","DOIUrl":"https://doi.org/10.2174/0122113525287883240312084729","url":null,"abstract":"\u0000\u0000Gingivitis, commonly known as gum disease, refers to several types of inflammatory diseases that impact the connective tissues that surround the teeth. Gingivitis causes swelling, redness, and bleeding of the gums in its early stages.\u0000\u0000\u0000\u0000This article aims to describe the standard gingivitis medication. It emphasizes recent advancements in the initial therapy, treatment, and healing mechanisms of gingivitis for achievement in the clinical testing of medicines that promise to enable disease modification in patients. Also, it aims to review recent advancements and emerging therapeutic developments in the management of gingivitis, including gene-based therapies, nanotherapies, anti-cytokine therapies, stem cell-based therapies, and probiotic therapies.\u0000\u0000\u0000\u0000The information for the review articles was acquired by using Google Scholar and PubMed as search engines, as well as a number of publishers, including Springer Nature, Ben-tham Science, Taylor & Francis, Elsevier, and Frontier.\u0000\u0000\u0000\u0000Gingivitis is a gum disease and scaling root planning (SRP) is now the most common kind of periodontitis therapy available. It has the potential to deliver significant therapeutic success, but it can also have substantial problems that reduce the quality of life of a patient. Stem cell therapies, gingivitis genetic engineering, nuclear-based medicines, and other advances have given people hope that a wide range of illnesses, especially genetic disorders, can be cured.\u0000\u0000\u0000\u0000The current gingivitis therapies are successful and continually evolving, with sev-eral drugs currently in clinical trials. These innovative medicines, when combined, may alter gingivitis treatment in the next few years. Finally, gingivitis therapy requires professional dental care and patient education on oral hygiene. Nonetheless, further research and clinical studies are necessary to validate the efficacy, safety, and long-term benefits of these novel treatment modalities.\u0000","PeriodicalId":7951,"journal":{"name":"Anti-Infective Agents","volume":"24 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140744894","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The Battle against Diphtheria: Nigeria's Ongoing Struggle 抗击白喉:尼日利亚正在进行的斗争
Anti-Infective Agents Pub Date : 2024-03-19 DOI: 10.2174/0122113525300883240229105243
B. Panda, Diksha, Animesh Ranjan, Amandeep Singh
{"title":"The Battle against Diphtheria: Nigeria's Ongoing Struggle","authors":"B. Panda, Diksha, Animesh Ranjan, Amandeep Singh","doi":"10.2174/0122113525300883240229105243","DOIUrl":"https://doi.org/10.2174/0122113525300883240229105243","url":null,"abstract":"<jats:sec>\u0000<jats:title />\u0000<jats:p />\u0000</jats:sec>","PeriodicalId":7951,"journal":{"name":"Anti-Infective Agents","volume":"56 44","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140231066","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Molecular Characteristics of Cephalosporin Resistant Escherichia coli and Klebsiella pneumoniae Isolated from Children in a Tertiary Care Centre of Central Kerala, India 印度喀拉拉邦中部一家三级医疗中心从儿童中分离出的耐头孢菌素大肠埃希菌和肺炎克雷伯菌的分子特征
Anti-Infective Agents Pub Date : 2024-03-14 DOI: 10.2174/0122113525296665240304071400
Santhosh J. Thattil, Suresh Dhanaraj, T. Ajith
{"title":"Molecular Characteristics of Cephalosporin Resistant Escherichia coli and Klebsiella pneumoniae Isolated from Children in a Tertiary Care Centre of Central Kerala, India","authors":"Santhosh J. Thattil, Suresh Dhanaraj, T. Ajith","doi":"10.2174/0122113525296665240304071400","DOIUrl":"https://doi.org/10.2174/0122113525296665240304071400","url":null,"abstract":"\u0000\u0000The study was aimed to determine the molecular characteristics of extended-spectrum beta-lactamases (ESBL) producing cephalosporin-resistant Escherichia coli and Klebsiella pneumoniae isolated from children below ten years of age.\u0000\u0000\u0000\u0000Geographically diverse variations in the prevalence of ESBL genes were reported. No data were available on the prevalence of ESBL genes in central Kerala, India, among children below 10 years of age.\u0000\u0000\u0000\u0000A cross-sectional study was performed to analyze ESBL genes in cephalosporin-re-sistant E. coli and K. pneumoniae strains isolated from samples received in the Microbiology la-boratory of a tertiary care centre during the period between May 2021 and July 2022. The strains showed that ESBL + cephalosporin resistance was subjected to PCR-based genotyping for the genes such as bla (beta-lactamase) CTX-M-1, blaCTX-M-15, blaCTX-M-U, blaTEM, blaPER and SHV.\u0000\u0000\u0000\u0000Among the total 228 samples analyzed, 136 (60%) had no growth. Ninety-two (40 %) samples showed growth of E. coli and K. pneumoniae. Among the isolates that showed growth, 39 (42%) were sensitive, and the remaining 53 (57%) were resistant to third-generation cephalospor-ins. Among the isolates showed resistance, 22 (42%) were ESBL positive and 31 (58%) were ESBL negative. Among the positive ESBL, nine E. coli strains (60%) were positive for CTX-M-15 and CTX-M-1. CTX-M-15 and CTX-M-U were present in six (85%) K. pneumoniae with ESBL +.\u0000\u0000\u0000\u0000E. coli and K. pneumoniae isolated from specimens of children below ten years of age showed 41-42% ESBL producers. Prevalent ESBL-producing genes in E. coli were CTX-M-15 and CTX-M-1. CTX-M-15 and CTX-M-U were prevalent in ESBL-producing K. pneumoniae.\u0000","PeriodicalId":7951,"journal":{"name":"Anti-Infective Agents","volume":"104 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140242427","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Therapeutic Potential and Pharmacological Activities of Bioflavonoid ‘Ochnaflavone’ in Medicine: Diverse Scaffolds and Promise Leads for Drug Discovery 生物黄酮 "赭黄酮 "在医学中的治疗潜力和药理活性:药物发现的多样化支架和前景广阔的线索
Anti-Infective Agents Pub Date : 2024-03-12 DOI: 10.2174/0122113525284912240221115753
K. Patel, D. Patel
{"title":"Therapeutic Potential and Pharmacological Activities of Bioflavonoid ‘Ochnaflavone’ in Medicine: Diverse Scaffolds and Promise Leads for Drug Discovery","authors":"K. Patel, D. Patel","doi":"10.2174/0122113525284912240221115753","DOIUrl":"https://doi.org/10.2174/0122113525284912240221115753","url":null,"abstract":"\u0000\u0000Biflavonoids are natural phytocompounds that received enormous at-tention in various remedies due to their diverse biological activities. Biflavonoids have anti-inflammatory, anti-leishmanial, anti-plasmodial, anti-viral and β-secretase inhibitory activity in medicine. Ochnaflavone is a biflavone class natural phytochemical isolated from plants belong-ing to the Ochnaceae family.\u0000\u0000\u0000\u0000Scientific information on ochnaflavone was collected and analyzed in the present investigation to investigate the biological activities of ochnaflavone. The present paper de-scribes the pharmacological activities and bioanalytical aspects of ochnaflavone based on the available scientific research on ochnaflavone in research work, books and other literature data-bases. Scientific data on ochnaflavone were collected from various scientific databases (Google, Science Direct, Scopus and PubMed) in this paper in order to investigate the health-beneficial potential of ochnaflavone in medicine. Further, the pharmacological activity of ochnaflavone was also collected in a detailed manner and discussed here in order to know the health-beneficial aspects of ochnaflavone.\u0000\u0000\u0000\u0000The therapeutic importance of ochnaflavone has been summarized in the present paper through available literature data on ochnaflavone in the scientific fields. Ochnaflavone was found to be an active phytochemical of Campylospermum excavatum, Cespedesia spathulata, Godoya antioquiensis, Lonicera japonica, Lonicerae Japonicae, Ochna afzelii, Ochna bed-domei, Ochna beddomi, Ochna integerrima, Ochna kibbiensis, Ochna pretoriensis, Ochna squarrosa Linn., Selaginella trichoclada and Triclisia gilletii. Scientific data revealed the bio-logical importance of ochnaflavone for its effectiveness on inflammation, SARS-CoV-2, fungal arthritis, enzymes, mutagenic effect, lymphocyte proliferation, and inhibition of arachidonate release. However, its antimycobacterial activity, cytotoxic effect, anti-HIV-1 activity, and anti-oxidant potential were also presented in this work. Further, analytical data on ochnaflavone has also been described.\u0000\u0000\u0000\u0000The present paper describes the therapeutic role of ochnaflavone in human disor-ders with their analytical aspects.\u0000","PeriodicalId":7951,"journal":{"name":"Anti-Infective Agents","volume":"67 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140248443","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Evidence of Neutralizing Antibodies Indicating the Cure of PatientsInfectedwith COVID-19 Within one Month of Infection 有证据表明,感染 COVID-19 的患者在感染后一个月内可治愈中和抗体
Anti-Infective Agents Pub Date : 2024-03-08 DOI: 10.2174/0122113525284502240217161226
Yasir M. Abdulateef, Zainab N. Ayad, Haitham Noaman, Marwa F. Fadhel, Mahammad Z. Taha, Fatima M. Rafeeq, Ahmed Y. Salih
{"title":"Evidence of Neutralizing Antibodies Indicating the Cure of PatientsInfected\u0000with COVID-19 Within one Month of Infection","authors":"Yasir M. Abdulateef, Zainab N. Ayad, Haitham Noaman, Marwa F. Fadhel, Mahammad Z. Taha, Fatima M. Rafeeq, Ahmed Y. Salih","doi":"10.2174/0122113525284502240217161226","DOIUrl":"https://doi.org/10.2174/0122113525284502240217161226","url":null,"abstract":"\u0000\u0000During COVID-19 pandemic a major conflict facing the clinician\u0000where to prove cure of the patients.\u0000\u0000\u0000\u0000The idea of confirming curability is based on clinical evaluation of the symptoms, laboratory investigations, and specific IgM, IgG anti-SARS-CoV2 antibodies.\u0000\u0000\u0000\u0000All patients had presented with clinical features of COVID-19 positive\u0000PCR attended private clinic doctors consultant in internal medicine and infectious diseases, they\u0000did investigations in Lagash land private medical laboratory in Baghdad investigated and\u0000screened for COVID-19 by S. ferritin, D-dimer, Complete blood picture and LDH. All were\u0000reevaluated in the first month of infection by clinical examination, retesting, and screening for\u0000COVID-19 IgM IgG later to prove cure or evidence of viral infection in PCR negative cases.\u0000\u0000\u0000\u0000All patients are of different ages with maximum years affected from adulthood till the\u0000age of one hundred years. Male were 170(54.3%) patients and females were 143 (45.7%) total\u0000313 patients (100%). Most are moderate socioeconomic status, with a significant number having\u0000comorbidities.\u0000\u0000\u0000\u0000SARS COVID-19 IgM, IgG levels can be used to confirm a cure of the infection\u0000","PeriodicalId":7951,"journal":{"name":"Anti-Infective Agents","volume":"23 32","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140258138","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
In vitro Ascertainment of Interactions between Kanamycin and Adjuvantsagainst Various Bacterial Species 卡那霉素与佐剂对多种细菌相互作用的体外测定
Anti-Infective Agents Pub Date : 2024-03-05 DOI: 10.2174/0122113525289920240216102503
N. Sharma, A. K. Chhillar
{"title":"In vitro Ascertainment of Interactions between Kanamycin and Adjuvants\u0000against Various Bacterial Species","authors":"N. Sharma, A. K. Chhillar","doi":"10.2174/0122113525289920240216102503","DOIUrl":"https://doi.org/10.2174/0122113525289920240216102503","url":null,"abstract":"\u0000\u0000In recent times, there has been incontrovertible evidence regarding the\u0000propensity of various bacteria that barge through the immune system of an already debilitated\u0000individual. In this regard, combination therapy presents us with a more effective approach than\u0000conventional monotherapy. A specific combination of antibiotics exhibits a synergistic antibacterial effect, which can be seen with kanamycin, which shows moderate antibacterial activity\u0000alone but acts synergistically with particular adjuvants, displaying a high degree of antibacterial\u0000activity\u0000\u0000\u0000\u0000This study aimed to carry out an in vitro evaluation of the interaction between kanamycin and adjuvants against various bacterial species.\u0000\u0000\u0000\u0000The interaction between kanamycin and adjuvants against various bacterial isolates\u0000was determined by checkerboard assay, and the synergistic interactions were further evaluated\u0000by time-kill kinetic assay under in vitro settings.\u0000\u0000\u0000\u0000The interaction between kanamycin and citric acid was found to be synergistic against\u0000all strains of E. coli. Both kanamycin and citric reduced their MICs by at least 4 fold in combination. This synergistic interaction was further confirmed by the time-kill kinetic assay. The\u0000result of time kill kinetic assay of combination revealed that at MIC, there was a 2.36 log10\u0000CFU/ml reduction compared to kanamycin (the most active antimicrobial agent alone), at 24\u0000hours at 2 fold MIC, 2.41 log10 CFU/ml reduction was seen in comparison to kanamycin at 24\u0000hours at its one fold MIC. For other bacterial species, the combination of citric acid and kanamycin showed additive or indifferent interactions. In the case of our second combination (kanamycin and sodium salicylate), all the bacterial species displayed additive and indifferent interaction.\u0000\u0000\u0000\u0000It has been concluded that the combination of kanamycin and citric acid (adjuvant)\u0000demonstrated a remarkable synergistic interaction against E. coli.\u0000","PeriodicalId":7951,"journal":{"name":"Anti-Infective Agents","volume":"27 8","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140263611","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Pyolytics: A Step Forward to Address Respiratory Hypoxia in CoronavirusInfection 溶菌酶:解决冠状病毒感染中呼吸道缺氧问题的新进展
Anti-Infective Agents Pub Date : 2024-02-13 DOI: 10.2174/0122113525287737240201050550
Ilnur Yagudin, Darya Suntsova
{"title":"Pyolytics: A Step Forward to Address Respiratory Hypoxia in Coronavirus\u0000Infection","authors":"Ilnur Yagudin, Darya Suntsova","doi":"10.2174/0122113525287737240201050550","DOIUrl":"https://doi.org/10.2174/0122113525287737240201050550","url":null,"abstract":"\u0000\u0000Respiratory failure and increasing hypoxia in the era of coronavirus infection is the\u0000cause of fatal outcomes in patients with SARS. The bronchoalveolar obstruction prevents the\u0000normal passage of air, resulting in decreased oxygenation. The available methods of oxygenation\u0000(ECMO) are often not cost-effective and are not readily available in pandemic settings.\u0000Hence, the search for alternatives has prompted the discovery of a new pharmacological group\u0000- pyolytics, the use of which is very promising due to its simplicity and availability.\u0000","PeriodicalId":7951,"journal":{"name":"Anti-Infective Agents","volume":"45 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139781743","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Pyolytics: A Step Forward to Address Respiratory Hypoxia in CoronavirusInfection 溶菌酶:解决冠状病毒感染中呼吸道缺氧问题的新进展
Anti-Infective Agents Pub Date : 2024-02-13 DOI: 10.2174/0122113525287737240201050550
Ilnur Yagudin, Darya Suntsova
{"title":"Pyolytics: A Step Forward to Address Respiratory Hypoxia in Coronavirus\u0000Infection","authors":"Ilnur Yagudin, Darya Suntsova","doi":"10.2174/0122113525287737240201050550","DOIUrl":"https://doi.org/10.2174/0122113525287737240201050550","url":null,"abstract":"\u0000\u0000Respiratory failure and increasing hypoxia in the era of coronavirus infection is the\u0000cause of fatal outcomes in patients with SARS. The bronchoalveolar obstruction prevents the\u0000normal passage of air, resulting in decreased oxygenation. The available methods of oxygenation\u0000(ECMO) are often not cost-effective and are not readily available in pandemic settings.\u0000Hence, the search for alternatives has prompted the discovery of a new pharmacological group\u0000- pyolytics, the use of which is very promising due to its simplicity and availability.\u0000","PeriodicalId":7951,"journal":{"name":"Anti-Infective Agents","volume":"378 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139841589","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Hierarchical Virtual Screening of SARS-CoV-2 Main Protease Potential Inhibitors: Similarity Search, Pharmacophore Modeling, and MolecularDocking Study SARS-CoV-2 主要蛋白酶潜在抑制剂的分层虚拟筛选:相似性搜索、药效学建模和分子对接研究
Anti-Infective Agents Pub Date : 2024-01-31 DOI: 10.2174/0122113525280410240106122715
H. Mando, Iyad allous
{"title":"Hierarchical Virtual Screening of SARS-CoV-2 Main Protease Potential Inhibitors: Similarity Search, Pharmacophore Modeling, and Molecular\u0000Docking Study","authors":"H. Mando, Iyad allous","doi":"10.2174/0122113525280410240106122715","DOIUrl":"https://doi.org/10.2174/0122113525280410240106122715","url":null,"abstract":"\u0000\u0000The outbreak of COVID-19 caused by severe acute respiratory syndrome\u0000coronavirus2 (SARS-CoV-2) resulted in a widespread pandemic. Various approaches involved\u0000the repositioning of antiviral remedies and other medications. Several therapies, including\u0000oral antiviral treatments, represent some approaches to adapting to the long existence of the\u0000COVID-19 pandemic. In silico studies provide valuable insights throughout drug discovery and\u0000development in compliance with global efforts to overcome the pandemic. The main protease is\u0000an essential target in the viral cycle. Computer-aided drug design accelerates the identification\u0000of potential treatments, including oral therapy.\u0000\u0000\u0000\u0000This work aims to identify potential SARS-CoV-2 main protease inhibitors using different\u0000aspects of in silico approaches.\u0000\u0000\u0000\u0000In this work, we conducted a hierarchical virtual screening of SARS-CoV-2 main protease\u0000inhibitors. A similarity search was conducted to screen molecules similar to the inhibitor\u0000PF-07321332. Concurrently, structure-based pharmacophores, besides ligand-based pharmacophores,\u0000were derived. A drug-likeness filter filtered the compounds retrieved from similarity\u0000search and pharmacophore modeling before being subjected to molecular docking. The candidate\u0000molecules that showed higher affinity to the main protease than the reference inhibitor were\u0000further filtered by absorption, distribution, metabolism, and excretion (ADME) parameters.\u0000\u0000\u0000\u0000According to binding affinity and ADME analysis, four molecules (CHEMBL218022,\u0000PubChem163362029, PubChem166149100, and PubChem 162396459) were prioritized as\u0000promising hits. The compounds above were not reported before; no previous experimental studies\u0000and bioactive assays are available.\u0000\u0000\u0000\u0000Our time-saving approach represents a strategy for discovering novel SARS-CoV-\u00002 main protease inhibitors. The ultimate hits may be nominated as leads in discovering novel\u0000SARS-CoV-2 main protease inhibitors.\u0000","PeriodicalId":7951,"journal":{"name":"Anti-Infective Agents","volume":"671 ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140479380","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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