Fabad Journal of Pharmaceutical Sciences最新文献_第2页

In Silico and In Vitro Anticancer Effects of Caffeic Acid Phenethyl Ester on Pancreatic Adenocarcinoma Cells 咖啡酸苯乙酯对胰腺腺癌细胞的体外和体外抗癌作用

Fabad Journal of Pharmaceutical Sciences Pub Date : 2023-09-26 DOI: 10.55262/fabadeczacilik.1351725

Zübeyde TANRIVERDİ, Burak KUZU, Ergül EYOL, Fuat KARAKUŞ

{"title":"In Silico and In Vitro Anticancer Effects of Caffeic Acid Phenethyl Ester on Pancreatic Adenocarcinoma Cells","authors":"Zübeyde TANRIVERDİ, Burak KUZU, Ergül EYOL, Fuat KARAKUŞ","doi":"10.55262/fabadeczacilik.1351725","DOIUrl":"https://doi.org/10.55262/fabadeczacilik.1351725","url":null,"abstract":"Pankreas adenokarsinomu erken tanı eksikliği ve tedavilere sınırlı yanıt nedeniyle agresif ve ölümcül bir malignitedir. Bu noktada toksik olmayan doğal bileşiklerin antikanser potansiyelinin belirlenmesi önem taşımaktadır. Kafeik asit fenetil ester, farklı aktivitelere sahip biyoaktif bir bileşiktir. Bu çalışmada öncelikle in siliko yöntemlerle kafeik asit fenetil esterin toksik etkilerini tahmin ettik ve 14 pankreas adenokarsinomu hücresindeki antikanser aktivitesini değerlendirdik. İn siliko sonuçlara göre kafeik asit fenetil ester, ciddi toksisiteye neden olmadan antikanser özelliklere sahipti. Daha sonra kafeik asit fenetil esterinin ASML hücreleri üzerindeki etkilerini araştırdık. Kafeik asit fenetil ester, ASML hücre canlılığını doz (5, 10, 20, 40 ve 80 μM) ve zamana bağlı (24, 48 ve 72 saat) bir şekilde %27'ye kadar azalttı. Yara iyileşme deneyinde yalnızca 80 µM kafeik asit fenetil ester, 24 saatte ASML hücre göçünü istatistiksel olarak anlamlı düzeyde inhibe etti. Öte yandan hücre migrasyonu 48. saatte tüm kafeik asit fenetil ester dozlarında istatistiksel olarak anlamlı düzeyde inhibe edildi. Kafeik asit fenetil ester ayrıca kontrole kıyasla 5 µM ve 10 µM dozlarda ASML koloni sayısını azalttı ve ≥ 20 µM dozda koloni oluşumunu tamamen bastırdı. Sonuçlarımız, kafeik asit fenetil esterin in siliko olarak insan ve fare pankreas kanseri hücrelerine karşı antikanser potansiyel gösterdiğini ve in vitro olarak da ASML hücrelerinin canlılığını, hücre göçünü ve koloni oluşumunu önemli ölçüde inhibe ettiğini ortaya çıkardı.","PeriodicalId":36004,"journal":{"name":"Fabad Journal of Pharmaceutical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135722687","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

Mide Kanseri Hastalarında İnflamatuar Parametrelerin Subtotal ve Total Gastrektomi Sonrası Sağkalımla İlişkisi 胃癌患者次全胃切除术和全胃切除术后炎症参数与生存期的关系

Fabad Journal of Pharmaceutical Sciences Pub Date : 2023-09-21 DOI: 10.55262/fabadeczacilik.1358510

Bercis İmge UÇAR, Muhammed Alperen TAŞ, Huseyin Emre ARSLAN, Mehmet Fatih EKİCİ, Sezgin ZEREN

{"title":"Mide Kanseri Hastalarında İnflamatuar Parametrelerin Subtotal ve Total Gastrektomi Sonrası Sağkalımla İlişkisi","authors":"Bercis İmge UÇAR, Muhammed Alperen TAŞ, Huseyin Emre ARSLAN, Mehmet Fatih EKİCİ, Sezgin ZEREN","doi":"10.55262/fabadeczacilik.1358510","DOIUrl":"https://doi.org/10.55262/fabadeczacilik.1358510","url":null,"abstract":"This study aimed to assess the differences in inflammatory markers and modified Glasgow prognostic score (mGPS) among patients diagnosed with gastric cancer who underwent subtotal or total gastrectomy, and to evaluate the diagnostic performance of these markers in predicting prognosis. The study included 103 patients diagnosed with gastric cancer who had undergone subtotal (n:48) or total gastrectomy (n:55). The inflammatory indices were respectively calculated as follows: neutrophil to lymphocyte ratio (NLR) = neutrophil count / lymphocyte count, platelet to lymphocyte ratio (PLR) = platelet count / lymphocyte count, SII = platelet count × neutrophil count / lymphocyte count, C-reactive protein (CRP) to albumin ratio (CAR) = CRP / albumin levels. The mGPS was determined using established criteria based on CRP and ALB levels. The endpoint was the 3-year survival outcomes for all patients. The mean age of the patients included in the study was 65.9±9.7 years, and the vast majority were male (68.9%). The inflammatory indices did not demonstrate significant differences between the subtotal and total gastrectomy groups. Multiple Cox regression analysis showed that elevated SII (HR = 1.12, p < 0.001) were independent predictors of the 3-year mortality. In predicting the 3-year mortality, SII demonstrated superior diagnostic performance compared to other inflammatory indices (Area under the curve: 0.843, Sensitivity: 90.5% and Specificity = 67.1%). In patients with gastric cancer who have undergone subtotal and total gastrectomy, SII could serve as an important screening tool for predicting long-term prognosis, regardless of the surgical procedure.","PeriodicalId":36004,"journal":{"name":"Fabad Journal of Pharmaceutical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136240463","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

Mucoadhesive Drug Delivery Systems for Pediatric and Geriatric Patients 用于儿科和老年患者的黏附给药系统

Fabad Journal of Pharmaceutical Sciences Pub Date : 2023-09-13 DOI: 10.55262/fabadeczacilik.1279777

Arya RAİ, Shristhi Sohan RAWAT, Ritu RATHİ, Deepika RAİNA, Oluwatoyin A. ODEKU, Inderbir SİNGH

{"title":"Mucoadhesive Drug Delivery Systems for Pediatric and Geriatric Patients","authors":"Arya RAİ, Shristhi Sohan RAWAT, Ritu RATHİ, Deepika RAİNA, Oluwatoyin A. ODEKU, Inderbir SİNGH","doi":"10.55262/fabadeczacilik.1279777","DOIUrl":"https://doi.org/10.55262/fabadeczacilik.1279777","url":null,"abstract":"A mucoadhesive drug delivery system (MDDS) has been a smart approach to the delivery of drugs at the target site. In MDDS mucus membrane and type of polymer plays an important role in the mucoadhesion phenomenon. To explain the mechanism behind mucoadhesion, various theories have been proposed such as electronic, adsorption, wetting, diffusion, and fracture theory. MDDS has been beneficial to some special patients, preferably pediatric and geriatric. Several challenges such as taste masking, dose determination, dosage form spitting, target delivery, the bioavailability of the drug, adverse drug reaction, toxicity, etc. are faced while developing any delivery system for these special patient populations. Keeping these challenges in mind several researchers have attempted to design and formulate MDDS according to their convenience. The current review focuses on a basic overview of mucoadhesion, various theories of mucoadhesion, and mucoadhesive polymers. The later part of the review focuses on the MDDS for pediatric and geriatric patients with their significance. Various patented formulations and clinical trials going on for these populations have also been discussed.","PeriodicalId":36004,"journal":{"name":"Fabad Journal of Pharmaceutical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135786594","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

NLRP3 expression in peripheral blood mononuclear cells of patients with rheumatoid arthritis 类风湿性关节炎患者外周血单个核细胞NLRP3的表达

Fabad Journal of Pharmaceutical Sciences Pub Date : 2023-09-11 DOI: 10.55262/fabadeczacilik.1346586

Sezen YILMAZ SARIALTIN, Orhan KÜÇÜKŞAHİN, Cemil NURAL, Leyla Didem KOZACI, Pınar KAYGIN, Gülçin GÜLER ŞİMŞEK, Serpil OĞUZTÜZÜN, Tülay ÇOBAN

引用次数: 0

Drug Administration via Feeding Tube in Intensive Care Unit: A Cross-sectional Study 重症监护病房通过饲管给药:一项横断面研究

Fabad Journal of Pharmaceutical Sciences Pub Date : 2023-09-11 DOI: 10.55262/fabadeczacilik.1346677

Nursel SURMELİOGLU, Yaren İLERİ, H Murat GÜNDÜZ, Dilek ÖZCENGİZ

{"title":"Drug Administration via Feeding Tube in Intensive Care Unit: A Cross-sectional Study","authors":"Nursel SURMELİOGLU, Yaren İLERİ, H Murat GÜNDÜZ, Dilek ÖZCENGİZ","doi":"10.55262/fabadeczacilik.1346677","DOIUrl":"https://doi.org/10.55262/fabadeczacilik.1346677","url":null,"abstract":"Aim: The aim of this study was to evaluate the appropriateness of the administration of drugs in critically ill patients receiving enteral feeding support. . Materials and methods: This prospective, observational, and descriptive study was conducted in the reanimation unit of a university hospital. A clinical pharmacist on the intensive care team evaluated the drug administration of enterally fed patients at daily visits. The necessary interventions for incorrect drug administration via the feeding tube detected in the patient’s treatment were reported to the responsible physician. Results: Thirty patients who met the relevant criteria 2022 were included in the study. Fifteen (50%) of the patients were female, and the mean age of all patients was calculated as 49.16±20.23. It was determined that 76% of the patients received nutritional support via feding tube. The appropriateness of 74 drugs, 36 of which were different, administered via the feeding tube of these patients was evaluated. Thirty-three of the 36 medications were in solid dosage form Most of the drugs administrated by tube (94.6%) were in dose form appropriate for tube administration, whereas 17.56% of the administration method was incorrect. Conclusion: Unlike the recommendations, solid dosage forms are primarily applied in drug administrations made via feeding tubes. It is thought that the creation of algorithms that can be used in clinical practice for the correct method of administering the limited number of drugs available for application will contribute to the effectiveness and safety of the treatment.","PeriodicalId":36004,"journal":{"name":"Fabad Journal of Pharmaceutical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136026985","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

Üçlü negatif meme kanseri hücrelerine folik asit polietilenimin polipleksleri ile gen aktarımı 叶酸聚乙烯亚胺多聚物将基因转移到三阴性乳腺癌细胞中

Fabad Journal of Pharmaceutical Sciences Pub Date : 2023-09-05 DOI: 10.55262/fabadeczacilik.1347084

Devrim DEMİR DORA

{"title":"Üçlü negatif meme kanseri hücrelerine folik asit polietilenimin polipleksleri ile gen aktarımı","authors":"Devrim DEMİR DORA","doi":"10.55262/fabadeczacilik.1347084","DOIUrl":"https://doi.org/10.55262/fabadeczacilik.1347084","url":null,"abstract":"Triple negative breast cancer (TNBC) is the most aggressive subtype of breast cancer and lacks hormonal and growth factor receptors commonly expressed by other types of breast cancer making it difficult to treat by conventional treatments. Although gene therapy might be a therapeutic option, delivery of genes into TNBC cells is still an obstacle. In this study, it was aimed to overcome this obstacle by folic acid (FA) conjugated polyplex formulations to targeting the folate receptor which has been reported to be overexpressed in TNBC cells. Non-covalent complexes of FA and LPEI polyplexes (FA-polyplexes) were prepared at six different ratios. After characterization studies, cytotoxicity and transfection ability were evaluated. Conjugation of FA by increasing amounts of LPEI polyplexes, increased the size from 204.1 to 469.8 nm. Their PDI values were between 0.31-0.51, and zeta potentials were positive. After treatment with polyplex formulations, cell viability was decreased significantly starting from 3:1(w/w) polymer:pDNA ratio and from 3:3:1 (w/w)FA:polyplex ratio. Cell viability decreased below 70% above the 5:1 (w/w) polymer:pDNA ratio. Addition of folic acid to polyplex formulations reversed the cytotoxicity of P3, P4 and P5 formulations. Although LV-RFP pDNA was delivered successfully into 4T1 cells by all formulations, fluorescent microscope images showed that, the optimal formulations were FA-P3 and FA-P4. This gene delivery system, generated by non-covalent conjugation of folic acid to polyplexes, increased the uptake and decreased the cytotoxicity of LPEI polyplexes. Non-covalent complexes of folic acid-LPEI polyplexes represent promising delivery systems in gene therapy, directed against cancer cells expressing folate receptors.","PeriodicalId":36004,"journal":{"name":"Fabad Journal of Pharmaceutical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135369563","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

Synthesis of some novel Schiff base derivative 5-substituted-4-amino-1,2,4-triazole-3-one compounds with potential lipase inhibition activity 一些具有潜在脂肪酶抑制活性的新型希夫碱衍生物5-取代-4-氨基-1,2,4-三唑-3- 1化合物的合成

Fabad Journal of Pharmaceutical Sciences Pub Date : 2023-09-05 DOI: 10.55262/fabadeczacilik.1328444

Yaren KAHVECİ, İnci Selin DOĞAN, Şeyda KANBOLAT, Bahittin KAHVECİ

{"title":"Synthesis of some novel Schiff base derivative 5-substituted-4-amino-1,2,4-triazole-3-one compounds with potential lipase inhibition activity","authors":"Yaren KAHVECİ, İnci Selin DOĞAN, Şeyda KANBOLAT, Bahittin KAHVECİ","doi":"10.55262/fabadeczacilik.1328444","DOIUrl":"https://doi.org/10.55262/fabadeczacilik.1328444","url":null,"abstract":"Bu çalışmada triazol-imidazol halkaları içeren 5 yeni Schiff bazı bileşiği sentezlendi. Bu ikili sistemi içeren bileşikler, heterosiklik imin türevi bileşikler için gerçekleştirilmiştir. Literatür bilgilerine göre, elde edilen bu bileşiklerin antikonvülsan ve antimikrobiyal aktiviteler gibi potansiyel biyolojik aktivitelere sahip olması beklenmektedir. Sentezin birinci basamağında, aril/alkil nitril bileşiklerinden Pinner yöntemi ile iminoster türevi bileşikleri (la-e) elde edildi. İkinci aşamada, aril/alkil iminoester (la-e) bileşiklerinin etoksikarbonil hidrazin bileşiği ile reaksiyonu sonucu ester etoksikarbonil türevi bileşikler (2a-e) elde edildi. Ortaya çıkan ester etoksikarbonil hidrazonlar, hidrazin hidrat ile reaksiyona sokuldu ve literatürde verilen yöntem kullanılarak karşılık gelen triazol-amin (3a-e) bileşikleri elde edildi. Çalışmanın orijinal basamağında, 5-substitue-4-amino-1,2,4-triazol-3-on bileşikleri (3a-e), 4-imidazol karboksialdehit ve beş yeni Schiff bazı 4-{[((1H-imidazol-4-il)metilen]amino}-5-substitue-2,4-dihidro-3H-1,2,4-triazol-3-on bileşikleri (4a-e) elde edildi. Bu çalışmada, 5 yeni 5- substitue-4-{[(1H-İmidazol-4-il)metilen]amino}-2,4-dihidro-3H-1,2,4-triazol-3-on (4a-e) sentezlendi ve fiziksel özellikleri ile bileşiklerin yapılarının aydınlatılması için IR, 1H-NMR ve 13C-NMR spektral analizleri yapılmıştır. Elde edilen yeni Schiff bazı bileşiklerinin pankreatik lipaz enzim inhibisyon aktiviteleri incelenmiştir. Pozitif kontrol Orlistat’a karşı ortalama aktivite göstermişlerdir","PeriodicalId":36004,"journal":{"name":"Fabad Journal of Pharmaceutical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135369564","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

Anticancer Potential of Novel Nanoemulgel Formulations in Melanoma 新型纳米凝胶制剂在黑色素瘤中的抗癌潜力

Fabad Journal of Pharmaceutical Sciences Pub Date : 2023-09-04 DOI: 10.55262/fabadeczacilik.1338677

Selin Seda TİMUR

{"title":"Anticancer Potential of Novel Nanoemulgel Formulations in Melanoma","authors":"Selin Seda TİMUR","doi":"10.55262/fabadeczacilik.1338677","DOIUrl":"https://doi.org/10.55262/fabadeczacilik.1338677","url":null,"abstract":"Melanoma is classified as one of the most common cancers with an increasing incidence rate and the conventional treatment options that come with undesirable effects decrease the life quality of patients. Herein, as an alternative therapy option for systemic administration, Carbopol-based nanoemulgel formulations for local delivery were designed. Topical drug delivery systems containing Oxaliplatin, a cisplatin derivative anticancer drug used in the treatment of colorectal cancers, were evaluated for their potential for melanoma treatment. Nanoemulgel formulations with particle size under 300 nm were prepared and characterized in terms of droplet size, zeta potential and liquid crystal formation. The viscosity, as a critical attribute for topical drug delivery systems, was also evaluated, and pseudoplastic behavior of these novel drug delivery systems were confirmed. The controlled drug release pattern was shown with in vitro drug release studies with a significant difference from oxaliplatin when applied in solution. In vitro cell viability evaluation with L929 mouse fibroblast cell line confirmed the biocompatibility of prepared formulations, and the anticancer effect of novel nanoemulgel formulations were presented in B16-F10 mouse melanoma cell line. In conclusion, the anticancer potential of Oxaliplatin nanoemulgels were shown in vitro as a therapy option for melanoma, and the advantages of emulsion and gel-based drug delivery systems were combined in a nanotechnology platform for effective and patient-friendly application of an anticancer therapy for melanoma.","PeriodicalId":36004,"journal":{"name":"Fabad Journal of Pharmaceutical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135492013","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

Phase Transformation of Anhydrous to Dihydrate Carbamazepine: Preparation and Comparative Characterization 无水到二水卡马西平的相变:制备及比较表征

Fabad Journal of Pharmaceutical Sciences Pub Date : 2023-08-31 DOI: 10.55262/fabadeczacilik.1269595

Kamlesh J WADHER, Vaishnavi RAUT, Keshav HİRAVE, Sagar TRİVEDİ, Milind UMEKAR

{"title":"Phase Transformation of Anhydrous to Dihydrate Carbamazepine: Preparation and Comparative Characterization","authors":"Kamlesh J WADHER, Vaishnavi RAUT, Keshav HİRAVE, Sagar TRİVEDİ, Milind UMEKAR","doi":"10.55262/fabadeczacilik.1269595","DOIUrl":"https://doi.org/10.55262/fabadeczacilik.1269595","url":null,"abstract":"Carbamazepine, an anticonvulsant drug is one of the suitable activecompounds for the study of crystal and polymorphism study. Hydrate formation or dehydration of a given hydrate may affect the overall performance of the ultimate formulations and it has been estimated that more than 30 % available active drug compound can form a hydrate. The anhydrous form of the compound always shows higher aqueous solubility and dissolution parameter as compared to hydrates. This ultimately led to improved bioavailability when the rate limiting step for the absorption is dissolution rate. The purpose of the present investigation was to compare various techniques for the formation of Carbamazepine dihydrate from anhydrates and also to discriminate crystal forms of Carbamazepine by Melting point, FTIR, DSC, Powder X-ray diffractometry analysis, NMR, scanning electron microscopy, solubility and intrinsic dissolution testing. Carbamazepine phase transformation of solid state occurs when exposed to the environmental condition, which can affect the performance of the drug and the formulations.","PeriodicalId":36004,"journal":{"name":"Fabad Journal of Pharmaceutical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136035832","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

Interpretable QSAR Modelling and QSAR-Based Virtual Screening of Novel 3H-Thiazolo[4,5-b]pyridin-2-one Derivatives as Potential Antioxidant Drug Candidates 新型3h -噻唑[4,5-b]吡啶-2-酮衍生物的可解释QSAR建模和基于QSAR的虚拟筛选

Fabad Journal of Pharmaceutical Sciences Pub Date : 2023-08-29 DOI: 10.55262/fabadeczacilik.1309814

Olena KLENİNA

{"title":"Interpretable QSAR Modelling and QSAR-Based Virtual Screening of Novel 3H-Thiazolo[4,5-b]pyridin-2-one Derivatives as Potential Antioxidant Drug Candidates","authors":"Olena KLENİNA","doi":"10.55262/fabadeczacilik.1309814","DOIUrl":"https://doi.org/10.55262/fabadeczacilik.1309814","url":null,"abstract":"Quantitative structure-activity relationship (QSAR) study has been carried out for 32 N3 substituted 3H-thiazolo[4,5-b]pyridin-2-one derivatives as potential antioxidant drug candidates. The genetic algorithm (GA) and multiple linear regression analysis (MLRA) were used as appropriate techniques for descriptors selection and correlation models generation. The four best regressions for the prediction of the ability to scavenge the DPPH radical were generated as three-parameter QSAR models with the highest statistical characteristics and predictive ability. Based on the validation parameters of the generated models, it may be stated that they all satisfy the statistical requirements for their goodness-of-fitting with no current overfitting. The predictive ability of the constructed models was assessed with both internal and external validation approach and estimated with the leave-one-out and leave-group-out cross-validation coefficients (Q2LOO and Q2LGO). The values of Q2LOO (0.7060  0.7480) and Q2LGO (0.6647  0.7711) are reasonable, showing that the models are significant and robust to predict the free radical scavenging activity of the compounds from both training and validation sets. Applicability domain defining technique was employed to the obtained models and it was indicated that most structures were adequately represented by the chemical space of the models.","PeriodicalId":36004,"journal":{"name":"Fabad Journal of Pharmaceutical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136349420","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