Letters in Drug Design & Discovery最新文献

{"title":"Scaffold-hopping of Linifanib to Design 6-Phenylisoxazolo[3,4-b]pyridin-3-amine Derivatives as FLT3 Inhibitors for Treating Acute Myeloid Leukemia","authors":"Shan-liang Sun, Nianguang Li, Zhi-Hao Shi, Shih-han Wu, Lijin Yang, Yi-Yuan Ma, Yu-Hao Cao, Zhen Tong, J Wu, Yi-Bo Wang, Jiu-Kai Sha, Ning Ding, Qiao-Li Liang, Liang Chang, Xiao-long Wang, J. Duan, Yan-cheng Yu, Weichen Dai, Kevin Xie, Xue-jiao Leng, Xin Xue","doi":"10.2174/1570180820666230519140242","DOIUrl":"https://doi.org/10.2174/1570180820666230519140242","url":null,"abstract":"\u0000\u0000Acute myeloid leukemia (AML) is the most common type of blood cancer. Fms-like tyrosine kinase 3 (FLT3) is a member of the class III receptor tyrosine kinase family. Overexpression of FLT3 was found in 70-100% of patients with acute myeloid leukaemia. FLT3 internal tandem duplication alteration (ITD) and the tyrosine kinase domain (TKD) are the most common molecular alteration in AML, and FLT3 has become a promising drug target for AML.\u0000\u0000\u0000\u0000A series of 6-phenylisoxazolo[3,4-b]pyridin-3-amine derivatives F1–F15 with amide bonds as FLT3 inhibitors were designed and synthesized in order to find a new lead compound to treat AML.\u0000\u0000\u0000\u0000We designed an original scaffold-hopping protocol by combing the RECAP tool with the Gilde-Based Core-Hopping tool to design novel FLT3 inhibitors based on Linifanib. Inhibitors assembled were ranked by the docking scores generated by Glide. Compounds undisclosed among the top 10 were selected to design a series of 6-phenylisoxazolo[3,4-b]pyridin-3-amine derivatives as FLT3 inhibitors. The kinase inhibitory activities of the fifteen compounds were assayed on FLT3 and FLT3-ITD. The antitumor activities of the structurally modified compounds F1–F15 were evaluated against MOLM-13 and MV4-11, typical FLT3-dependent human AML cells carrying FLT3-ITD mutants and the FLT3-independent human cervical carcinoma cell line HL-60 (harboring wide-type FLT3).\u0000\u0000\u0000\u0000Structure–activity relationship (SAR) analysis showed that F14 could inhibit FLT3 and FLT3-ITD by 52% and 45.55%, respectively, at the concentration of 1 ΜF14 exhibited potent activity against FLT3-dependent human acute myeloid leukemia (AML) cell lines, MOLM-13, and MV4-11 (harboring FLT3-ITD mutant) with IC50 values of 2.558 μM and 1.785 μM, respectively.\u0000\u0000\u0000\u0000F14 could be used as a novel lead compound to further develop FLT3 inhibitors against AML with FLT3-ITD mutant\u0000","PeriodicalId":18063,"journal":{"name":"Letters in Drug Design & Discovery","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75083540","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}

{"title":"Mechanism Of American Ginseng Against Type 2 Diabetes Mellitus Based On Network Pharmacology & Molecular Docking","authors":"Junzhi Wang, Pengling Ge, Jiaxin Li, Siqi Chen, Bo-Yang Wang, Jiaming Xie, Xinyu Wu, Xinying Hu, Jing Liu, Yi Zhang","doi":"10.2174/1570180820666230518095837","DOIUrl":"https://doi.org/10.2174/1570180820666230518095837","url":null,"abstract":"\u0000\u0000Ginseng is one of the top-selling natural products worldwide and has been shown to have significant effects. Nonetheless, there is limited research on American ginseng when compared to Asian ginseng. A small number of studies have demonstrated the therapeutic benefits of American ginseng, which include antioxidant, anti-inflammatory, and immune-stimulating activities.\u0000\u0000\u0000\u0000The objective of our research is to predict the molecular mechanism by which American ginseng combats Type 2 diabetes mellitus (T2DM) using Network Pharmacology and Molecular Docking techniques. By doing so, we aim to reveal one of the comprehensive mechanisms through which American ginseng exerts its therapeutic effects.\u0000\u0000\u0000\u0000We conducted a search for related compounds in American ginseng using \u0000the TCMSP database, which we then utilized to classify potential targets for the major ingredients. We obtained targets associated with Type 2 diabetes mellitus (T2DM) from various databases, including PharmGKB, OMIM, TTD, GeneCards, and DrugBank. Using STRING and Cytoscape software, we constructed PPI networks. We subsequently performed GO and KEGG analysis on the targets using the R programming language. Ligand and target structures were acquired from PubChem and PDB databases, respectively. Chem3D and AutoDock software was used to process the structures, while PyMoL was employed for molecular docking analysis.\u0000\u0000\u0000\u0000Several investigations have indicated that PTGS2, NFKBIA, PRKCA, IL1B, NCOA2, and LPL targets are significantly associated with American ginseng's effectiveness in treating T2DM. Molecular docking analysis further validated these findings. We discovered three active components with high-affinity, namely papaverine, ginsenoside-rh2, and beta-sitosterol.\u0000\u0000\u0000\u0000The outcomes of our predictions could contribute to the development of American ginseng or its active constituents as an alternative therapy for T2DM.\u0000","PeriodicalId":18063,"journal":{"name":"Letters in Drug Design & Discovery","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75415858","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}

{"title":"Curbing Key Digestive Enzymes by Three Plant Extracts for Sustainable Management of Postprandial Hyperglycemia","authors":"M. Alam, Parth Sarker, D. H. Sani, Md. Faruque Miah","doi":"10.2174/1570180820666230518100900","DOIUrl":"https://doi.org/10.2174/1570180820666230518100900","url":null,"abstract":"\u0000\u0000Diabetes mellitus is a chronic metabolic condition marked by persistently elevated blood sugar levels. Key digestive enzymes viz. α-amylase and α-glucosidase, hydrolyze consumed carbohydrates into glucose which raises the postprandial blood glucose level in a diabetic patient. So, the development of α-amylase and α-glucosidase inhibitors procured from medicinal plants to retard starch digestion is an alternative approach for controlling type 2 diabetes mellitus.\u0000\u0000\u0000\u0000The current study aimed to evaluate the inhibitory potentials of the key digestive enzymes viz. α-amylase and α-glucosidase by the extracts of three medicinal plants; red dragon fruit (Hylocereus polyrhizus) pulp and peel, bamboo (Bambusa vulgaris) shoot, turnip (Brassica rapa L.) shoot and leaf by performing α-amylase and α-glucosidase inhibition assays in vitro.\u0000\u0000\u0000\u0000Inhibition of α-amylase activity was conducted using 3,5-dinitrosalicylic acid method, and 4-Nitrophenyl-α-D-glucopyranoside was used as a substrate to perform α-glucosidase inhibition assay in vitro.\u0000\u0000\u0000\u0000Among all the selected sample extracts, red dragon fruit pulp expressed the highest percentage of α-amylase inhibition (59.73±4.33%) at the concentration of 1000 μg/mL which is comparable to standard antidiabetic drug Acarbose (70.59±2.64%), whereas the lowest inhibition was observed in turnip shoot extract (42.48±2.10%) at the same concentration. In terms of α-glucosidase inhibition activity, again, red dragon fruit pulp extract demonstrated the maximum inhibition rate (56.42±2.38%) at 1000 μg/mL concentration. This is respectable in comparison to the reference Acarbose (66.45±1.78%). In contrast, turnip shoot extracts displayed the lowest α-glucosidase inhibition activity (38.27±2.21%) at the same concentration.\u0000\u0000\u0000\u0000The current study demonstrated that the red dragon fruit pulp extract possesses substantial antihyperglycemic activity (α-amylase inhibition: 59.73±4.33%, α-glucosidase inhibition: 56.42±2.38%) in vitro, which could be a putative nutraceutical to manage postprandial hyperglycemia.\u0000","PeriodicalId":18063,"journal":{"name":"Letters in Drug Design & Discovery","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82760607","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}

{"title":"Diversely Functionalized Pyridine Ring-Fused Heterocycles and Their Anticancer Properties","authors":"T. Swaroop, K. H. Narasimhamurthy, Yarabhally R. Girish, K. Rangappa","doi":"10.2174/1570180820666230516111340","DOIUrl":"https://doi.org/10.2174/1570180820666230516111340","url":null,"abstract":"\u0000\u0000Among N-containing heterocycles, pyridine occupies a prominent position due to its presence in nature. Many enzymes in living systems, which are involved in redox reactions, contain pyridine moiety. In addition, its importance in medicinal chemistry and its presence in drugs are well documented. Several pyridine containing compounds are well-known as tubulin polymerization inhibitors and are found to bind with androgen receptors, kinases, carbonic anhydrase and topoisomerase. In recent years, researching have been modifying pyridine containing entities to treat cancer. This review sheds light on recent developments in anticancer studies of pyridine ring-fused heterocyclic compounds.\u0000","PeriodicalId":18063,"journal":{"name":"Letters in Drug Design & Discovery","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74599980","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}

{"title":"Vitexin induces apoptosis and ferroptosis and suppresses malignant proliferation and invasion of bladder urothelial carcinoma through PI3K/AKT-Nrf2 axis","authors":"Huamao Jiang, Chao Wang","doi":"10.2174/1570180820666230516160527","DOIUrl":"https://doi.org/10.2174/1570180820666230516160527","url":null,"abstract":"\u0000\u0000Bladder urothelial carcinoma (BUC) is a type of malignant urinary system. Although several strategies have been applied in the treatment of BUC, its survival remains unsatisfactory, especially in the patients with advanced BUC. Vitexin, a natural flavonoid has exhibited the inhibitory effect on various tumors, however, its effect on BUC is still unclear.\u0000\u0000\u0000\u0000This study aimed to explore the effect of vitexin on the progression of BUC.\u0000\u0000\u0000\u0000The toxicity of vitexin on T24 and 5637 cells was detected by cell counting kit-8 (CCK-8). The effects of vitexin on proliferation, apoptosis, invasion, epithelial-mesenchymal transition (EMT) and ferroptosis in BUC cells were determined by CCK-8, flow cytometry, western blot, transwell and immunofluorescence assays. Additionally, the related mechanism was explored by examining the expression of the phosphatidylinositol-3 kinase (PI3K)/protein kinase B (AKT)-nuclear factor-erythroid 2 related factor 2 (Nrf2) pathway. Besides, in vivo validation was performed in the xenografted mice.\u0000\u0000\u0000\u0000Vitexin reduced the BUC cell viability and enhanced the apoptosis rate and the relative protein expression of p53 and cleaved-caspase3. Also, vitexin decreased the invasion number, and increased the relative protein expression of E-cadherin with the decreased N-cadherin protein level in T24 and 5637 cells. Besides, vitexin promoted the levels of ROS and MDA, while reduced the GSH level. Vitexin also increased the level of iron, but decreased the relative protein expression of xCT and GPX4. Erastin further increased the vitexin-induced iron levels, whereas inverse outcomes were observed in the application of ferrostatin-1. Additionally, vitexin decreased the relative protein levels of PI3K, p-AKT/AKT, and nuclear Nrf2, while increased the relative protein level of cytoplasmic Nrf2. Overexpression of PI3K notably inverted the effect of vitexin on cell viability, apoptosis, invasion, level of ROS and iron. Furthermore, vitexin reduced the tumor volume and weight of xenografted mice. Vitexin decreased the protein level of N-cadherin, while increased apoptosis rate of xenografted mice. In addition, vitexin reduced the relative protein levels of PI3K, p-AKT/AKT, and nuclear Nrf2 with the enhanced relative protein expression of cytoplasmic Nrf2 in xenografted mice. Moreover, vitexin decreased the relative protein expression of xCT and GPX4 and the GSH level, whereas increased the MDA level in xenografted mice.\u0000\u0000\u0000\u0000Vitexin suppressed malignant proliferation and invasion and induced apoptosis and ferroptosis of BUC involving in PI3K/AKT-Nrf2 pathway.\u0000","PeriodicalId":18063,"journal":{"name":"Letters in Drug Design & Discovery","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78526803","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}

{"title":"Assessment of Antioxidant, Antimicrobial, and Acute Toxicology Profiles of Cordia rothii and Viola serpens","authors":"H. M. Zubair, M. Naveed, Muhammad Saqib Khan, S. Umair, Irfan ul Haq, M. Ibrahim, Irfan Anjum, Mirza Muhammad Fran Ashraf Baig, Q. Jabeen","doi":"10.2174/1570180820666230512140341","DOIUrl":"https://doi.org/10.2174/1570180820666230512140341","url":null,"abstract":"\u0000\u0000Plants possess a vast array of bioactive compounds with strong antioxidant properties, which can be explored for their potential pharmacological activities and utilized as novel therapeutic agents.\u0000\u0000\u0000\u0000The current study was designed to rationally justify the use of Cordia rothii (CR) and Viola serpens (VS) as antioxidants, antibacterials, and antifungals, as they have traditionally been used for such purposes.\u0000\u0000\u0000\u0000Phytochemical screening of aqueous methanolic extracts from CR and VS was conducted, followed by measuring their antioxidant potentials, including total phenolic and flavonoid content, 2,2-diphenyl-1-picryl-hydrazyl-hydrate (DPPH) and reducing power capacity. Additionally, in vitro antibacterial and antifungal tests, as well as in vivo acute toxicity assessment were carried out.\u0000\u0000\u0000\u0000The phytochemical screening of the CR and VS extracts revealed the presence of saponins, tannins, anthraquinones, and flavonoids. Both extracts exhibited antioxidant scavenging potential with IC50 values of 0.039 and 0.05 mg/ml, respectively. The CR extract displayed bactericidal activity against S.aureus ATCC 6538, S.epidermidis ATCC 12228, and E.coli ATCC 8739, while no antifungal activity was observed in either extract. The LD50 of either extract was calculated to be greater than 10 g/kg/bw. In the acute toxicity study, no toxic effects were observed on body weight, water intake, liver weight, or abnormal liver enzyme levels. Histopathological studies showed no significant abnormalities in the control or extract-treated groups.\u0000\u0000\u0000\u0000It can be concluded that the traditional uses of plant extracts possess potent antibacterial and antioxidant properties, which could potentially be utilized as a novel drug.\u0000","PeriodicalId":18063,"journal":{"name":"Letters in Drug Design & Discovery","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79498108","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}

{"title":"Cd44 As The Target Site For Hyaluronic Acid In Favor Of Colitis Management","authors":"Amandeep Singh, Akshita Arora, Okesanya Olalekan John","doi":"10.2174/1570180820666230511155747","DOIUrl":"https://doi.org/10.2174/1570180820666230511155747","url":null,"abstract":"<jats:sec>\u0000<jats:title />\u0000<jats:p />\u0000</jats:sec>","PeriodicalId":18063,"journal":{"name":"Letters in Drug Design &amp; Discovery","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76032116","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}

{"title":"Current formulation strategies to design novel carriers for targeted drug delivery and management of Infectious keratitis: A comprehensive review on the present state of the art","authors":"Tumpa Sarkar, Mohini Singh, Bani Kumar Jana, B. Mazumder","doi":"10.2174/1570180820666230509095446","DOIUrl":"https://doi.org/10.2174/1570180820666230509095446","url":null,"abstract":"\u0000\u0000Infectious keratitis is a pernicious disease that affects the anterior segment of the eye and is one the leading causes of blindness worldwide. This disease may cause severe visual impairment or permanent vision damage if left untreated.\u0000\u0000\u0000\u0000No doubt there are many conventional drug delivery systems to treat ocular keratitis, yet it is the fifth leading cause of blindness globally. This is the result of the eye's complex anatomy and barrier system, which restricts the total ocular contact time of the conventional formulations resulting in under-dosing. The widely used traditional formulations to treat keratitis, like antibiotic eye drops and ointments, are rendered useless due to less ocular contact time and low therapeutic drug levels at the target ocular site. The main requirement of the present time is to develop novel drug delivery-backed stratagems to overcome the shortcomings of conventional formulations, which will reduce the morbidity associated with infectious keratitis and improve clinical outcomes. It is worth mentioning that there are documented incidents of Herpetic keratitis of the cornea followed by COVID-19 infection and vaccination.\u0000\u0000\u0000\u0000This paper is a rigorous review of all the novel drug delivery strategies to combat ocular keratitis. These future drug delivery strategies will pave the way for the present time researcher and formulation chemists to develop multi-dimensional novel formulations that are safe, patient-compliant, and surpass the ocular barriers to maintain therapeutic drug levels in ocular tissues.\u0000","PeriodicalId":18063,"journal":{"name":"Letters in Drug Design &amp; Discovery","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78440974","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}

{"title":"Medicinal plants and bioactive compounds with potential anti-inflammatory and antidiabetic activities: a review","authors":"M. Bnouham, Saliha Bouknana, Amal El Rherabi, Rhizlan Abdnim, Ali Berraaouan","doi":"10.2174/1570180820666230509115220","DOIUrl":"https://doi.org/10.2174/1570180820666230509115220","url":null,"abstract":"\u0000\u0000Inflammation is a complex process. Persistent and uncontrolled inflammation may act as an etiologic factor for many chronic disorders like diabetes.\u0000\u0000\u0000\u0000This review aims to classify the anti-inflammatory and antidiabetic medicinal plants, their traditional uses, and their active compounds that have been tested for their anti-inflammatory and antidiabetic effects.\u0000\u0000\u0000\u0000We checked scientific publications in various electronic databases from 1981 to 2021. All the molecular structures were provided in ADC/ChemSketch.\u0000\u0000\u0000\u0000This review indicates that medicinal plants have many therapeutic dynamics against inflammation and diabetes that could be exploited for the discovery of therapeutic preparation or agent for treating the two illnesses at the same time.\u0000\u0000\u0000\u0000We reviewed 58 species, belonging to 39 families. These species have long been used in traditional medicine to cure a variety of ailments, including, dysentery, typhoid fever, anemia, digestive and cardiac disorders, as well as diabetes and inflammation. Asteraceae represents the dominant family. The most potent anti-inflammatory and antidiabetic active compounds were reviewed including myricetin, quercetin, hesperetin, rutin, luteolin, chlorogenic acid, vanillic acid, gallic acid, ferulic acid, benzoic acid, cinnamic acid, gentisic acid, camphor, 1,8-cineol, p-cymene, limonene, linalool, thymoquinone, carvacrol, aromadendrine, α-pinene, lycopene, phytol, imperatorin, chalepin, hexadecanoic acid, linoleic acid, tellimagrandin I, and trigalloyl glucose.\u0000","PeriodicalId":18063,"journal":{"name":"Letters in Drug Design &amp; Discovery","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90302727","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}

{"title":"Identification of the secondary metabolites of Sargassum tenerrimum and their molecular docking analysis against the targets of anxiety, depression and cognitive disorder","authors":"Punnagai Kumaravelu, R. Yadav, U. S., Viswanathan Subramanian, Suvarna Jyoti Kantipudi","doi":"10.2174/1570180820666230508163010","DOIUrl":"https://doi.org/10.2174/1570180820666230508163010","url":null,"abstract":"\u0000\u0000This article aimed to identify the bioactive compounds present in the brown algae Sargassum tenerrimum using TLC and HPTLC fingerprinting analysis and followed in silico molecular docking against a potential target of anxiety, depression, and cognitive disorder with identified compounds.\u0000\u0000\u0000\u0000Bioactive compounds were identified from the methanolic extract of Sargassum tenerrimum through TLC and HPTLC fingerprinting analysis. In silico molecular docking against a potential target of anxiety, depression, and cognitive disorder was performed on the latest version of AutoDock Vina v.1.2.0 software. The pharmacokinetic profile and possible bioactivities of the compounds were predicted using SwissADME.\u0000\u0000\u0000\u0000Fucoxanthin, β-Cryptoxanthin, and Canthaxanthin were identified from the brown algae Sargassum tenerrimum through TLC and HPTLC fingerprinting analysis. Fucoxanthin showed the highest fitness score of -9.7 kcal/mol, -9.6 kcal/mol, and -9.7 kcal/mol against the target protein GABA-A, 5ht2c, and AchE, respectively. β-Cryptoxanthin showed the highest fitness score of -9.4 kcal/mol against target SERT compared with Fucoxanthin and Canthaxanthin. Canthaxanthin exhibited the highest fitness score-7.5 kcal/mol, -9.0 kcal/mol, -9.7 kcal/mol, -9.1 kcal/mol, -9.1 kcal/mol, -7.4 kcal/mol, -7.9 kcal/mol and -7.6 kcal/mol against the target receptor trkB, 5ht1A, D2, DAT, MOA-A, COMT, NMDA and 7nAchR respectively on the comparing with Fucoxanthin and β-Cryptoxanthin\u0000\u0000\u0000\u0000In silico docking and ADME analysis concluded that the canthaxanthin acted through various targets and was safer than the fucoxanthin and β-Cryptoxanthin. Hence, canthaxanthin can be the best potential compound in the therapy of neuropsychological disorders.\u0000","PeriodicalId":18063,"journal":{"name":"Letters in Drug Design &amp; Discovery","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89227167","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}