Tag: 400-500

Methotrexate analogs. 19. Enhancement of the antitumor effect of methotrexate and 3′,5′-dichloromethotrexate by the use of lipid-soluble diesters was written by Rosowsky, A.;Yu, C. S.. And the article was included in Journal of Medicinal Chemistry in 1983.Reference of 7413-34-5 This article mentions the following:

The methotrexate (MTX) diesters I (R = CMe₃, PhCH₂, dodecyl, substituted benzyl, etc.) were prepared by esterification of the appropriate MTX salt with an alkyl or aralkyl halide in Me₂SO or DMF and evaluated in vivo against L1210 leukemia in mice. Methotrexate bis(2,6-dichlorobenzyl) ester (I; R = 2,6-dichlorobenzyl) [86669-36-5] and methotrexate bis(6-chloropiperonyl) ester (I; R = 6-chloropiperonyl) [86688-51-9] gave a 16% increase in median life span at 20 and 40 mg/kg, resp., values which are higher than those of MTX. Some 3′,5′-dichloromethotrexate (DCM) esters were also tested. The results indicate that MTX and DCM esters are not therapeutically equivalent in mice despite the high serum esterase activity in this species, and that an up to 10-fold reduction in total given dose is feasible by this approach. In the experiment, the researchers used many compounds, for example, Sodium (S)-2-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioate (cas: 7413-34-5Reference of 7413-34-5).

Sodium (S)-2-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioate (cas: 7413-34-5) belongs to amides. Because of the greater electronegativity of oxygen, the carbonyl (C=O) is a stronger dipole than the N–C dipole. The presence of a C=O dipole and, to a lesser extent a N–C dipole, allows amides to act as H-bond acceptors. Ionic, or saltlike, amides are strongly alkaline compounds ordinarily made by treating ammonia, an amine, or a covalent amide with a reactive metal such as sodium.Reference of 7413-34-5

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Tapwater Exposures, Effects Potential, and Residential Risk Management in Northern Plains Nations was written by Bradley, Paul M.;Romanok, Kristin M.;Smalling, Kelly L.;Focazio, Michael J.;Charboneau, Robert;George, Christine Marie;Navas-Acien, Ana;OLeary, Marcia;Red Cloud, Reno;Zacher, Tracy;Breitmeyer, Sara E.;Cardon, Mary C.;Cuny, Christa K.;Ducheneaux, Guthrie;Enright, Kendra;Evans, Nicola;Gray, James L.;Harvey, David E.;Hladik, Michelle L.;Kanagy, Leslie K.;Loftin, Keith A.;McCleskey, R. Blaine;Medlock-Kakaley, Elizabeth K.;Meppelink, Shannon M.;Valder, Joshua F.;Weis, Christopher P.. And the article was included in ACS ES&T Water in 2022.HPLC of Formula: 10238-21-8 This article mentions the following:

In the United States (US), private-supply tapwater (TW) is rarely monitored. This data gap undermines individual/community risk-management decision-making, leading to an increased probability of unrecognized contaminant exposures in rural and remote locations that rely on private wells. We assessed point-of-use (POU) TW in three northern plains Tribal Nations, where ongoing TW arsenic (As) interventions include expansion of small community water systems and POU adsorptive-media treatment for Strong Heart Water Study participants. Samples from 34 private-well and 22 public-supply sites were analyzed for 476 organics, 34 inorganics, and 3 in vitro bioactivities. 63 organics and 30 inorganics were detected. Arsenic, uranium (U), and lead (Pb) were detected in 54%, 43%, and 20% of samples, resp. Concentrations equivalent to public-supply maximum contaminant level(s) (MCL) were exceeded only in untreated private-well samples (As 47%, U 3%). Precautionary health-based screening levels were exceeded frequently, due to inorganics in private supplies and chlorine-based disinfection byproducts in public supplies. The results indicate that simultaneous exposures to co-occurring TW contaminants are common, warranting consideration of expanded source, point-of-entry, or POU treatment(s). This study illustrates the importance of increased monitoring of private-well TW, employing a broad, environmentally informative anal. scope, to reduce the risks of unrecognized contaminant exposures. In the experiment, the researchers used many compounds, for example, 5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide (cas: 10238-21-8HPLC of Formula: 10238-21-8).

5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide (cas: 10238-21-8) belongs to amides. The amide group is called a peptide bond when it is part of the main chain of a protein, and an isopeptide bond when it occurs in a side chain, such as in the amino acids asparagine and glutamine. Amides are not in general accessible by the direct condensation of amines with carboxylic acids for two reasons: first, both components are readily deactivated by a transfer of a proton from the acid to the amine and second, the hydroxy unit on the carbonyl of the acid is a relatively poor leaving group. Nevertheless, the formation of five- and six-membered rings is often surprisingly simple provided that other factors can be brought into play to assist in the condensation.HPLC of Formula: 10238-21-8

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Ameliorative role of Cyanus depressus (M.Bieb.) Sojak plant extract against diabetes-associated oxidative-stress-induced liver, kidney, and pancreas damage in rats was written by Duman, Kendal Erdem;Dogan, Abdulahad;Kaptaner, Burak. And the article was included in Journal of Food Biochemistry in 2022.Category: amides-buliding-blocks This article mentions the following:

In this original article, we aimed to assess the ameliorative role of Cyanus depressus (CD) plant ethanolic extract treatment of streptozotocin (STZ)-induced liver, kidney, and pancreas damage in rats. The rats were divided into five groups (n = 7): control, CD, Diabetes mellitus (DM), DM + CD, and DM + glibenclamide (Gly). The DM groups were injected with a single dose of 50 mg/kg STZ i.p. (i.p.). While the CD and DM + CD groups received 400 mg/kg/day intragastrically for 21 days, the DM + Gly group received 3 mg/kg/day of Gly intragastrically throughout the experiment Statistically significance was accepted as p < .05. According to our liquid chromatog.-mass spectrometry/mass spectrometry (LC-MS/MS) data, quinic acid, cosmosiin, nicotiflorin, apigenin, and protocatechuic acid were the major compounds, in descending order. Weekly blood glucose, serum glucose, aspartate aminotransferase (AST), alanine aminotransferase (ALT), lactate dehydrogenase (LDH) and urea, malondialdehyde (MDA) (liver and pancreas), and blood glycosylated Hb % (HbA1c %) were significantly decreased, whereas finally live body weights (LBWs), reduced glutathione (GSH), glutathione S-transferase (GST) and catalase (CAT) (pancreas), and pancreatic islet diameter and area were increased significantly in the CD-treated diabetic group. Moreover, CD administration was found to be effective in the protection of the histol. of the liver, kidneys, and pancreatic islets in the STZ-induced rats. Consequently, we concluded that CD administration reduces hyperglycemia, oxidative stress, and histopathol. in STZ-induced exptl. rats by improving antioxidant defenses. Practical applications : Today, the prevalence of diabetes is increasing rapidly throughout the world and it causes complications such as kidney damage, blindness, amputations, and cardiovascular diseases. Despite medical technol. advances, people′s interest in medicinal herbal products is gradually increasing. Biochem. and histopathol. findings showed that the use of the plant CD at the determined dose (400 mg/kg/day) in rats with DM by STZ had strong antioxidant and antidiabetic effects. CD may have a drug potential in preventing DM and its complications because of its phytochem. content including some phenolic acids such as quinic acid, cosmosiin, nicotiflorin, apigenin, and protocatechuic acid. Isolation of bioactive compounds from CD and investigation of their therapeutic effects could be planned as further studies. In the experiment, the researchers used many compounds, for example, 5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide (cas: 10238-21-8Category: amides-buliding-blocks).

5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide (cas: 10238-21-8) belongs to amides. Amides are pervasive in nature and technology. Proteins and important plastics like Nylons, Aramid, Twaron, and Kevlar are polymers whose units are connected by amide groups (polyamides); these linkages are easily formed, confer structural rigidity, and resist hydrolysis. As a result of interactions such as these, the water solubility of amides is greater than that of corresponding hydrocarbons. These hydrogen bonds are also have an important role in the secondary structure of proteins.Category: amides-buliding-blocks

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

An Assessment of the Hypoglycemic and Antioxidant Properties of the Methanol Extract of Erythrophleum guineense Stem Bark in Albino Rats was written by Akande, Motunrayo Ganiyat;Nwinyi, Florence Chimezie;Egua, Maxwell Osaronowen;Ode, Julius Okwoche;Onakpa, Michael Monday;Mikail, Hudu Garba;Onoja, Samuel Okwudili;Mohammed, Adamu;Akumka, David Dezi. And the article was included in Journal of Herbs, Spices & Medicinal Plants in 2022.Name: 5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide This article mentions the following:

Erythrophleum guineense G. Don is an enormous shade species that is indigenous to moist regions of Africa. Various forms of its bark are used to treat heart diseases, edema, headache, and body pains. In this study, the stem bark of Erythrophleum guineense was subjected to double maceration and extracted with 80methanol. The methanol extract was screened for its phytochem. components and in vitro antioxidant activity through the utilization of the Ferric Reducing/Antioxidant Power (FRAP) and 1,1-diphenyl-2-picrylhydrazyl (DPPH) free radical scavenging activity procedures. The acute toxicity of the plant extract was evaluated using Lorke’s method in albino rats. Screening was conducted in normoglycemic and glucose-challenged albino rats to determine the plant extract’s control of blood glucose levels. The doses of the methanol extract of Erythrophleum guineense tested in rats through the oral route were 100, 200, and 400 mg kg^-1 body weights of the rats. The effects were compared with glibenclamide (0.2 mg kg^-1 per os) and normal saline. The phytochem. constituents of the methanol extract of Erythrophleum guineense were saponins, terpenes, tannins, steroids, carbohydrates, and alkaloids. The results indicated that the plant extract possessed antioxidant and hypoglycemic properties. Further research is warranted to isolate the active hypoglycemic principle of the stem bark of Erythrophleum guineense. In the experiment, the researchers used many compounds, for example, 5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide (cas: 10238-21-8Name: 5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide).

5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide (cas: 10238-21-8) belongs to amides. Because of the greater electronegativity of oxygen, the carbonyl (C=O) is a stronger dipole than the N–C dipole. The presence of a C=O dipole and, to a lesser extent a N–C dipole, allows amides to act as H-bond acceptors. Amides can be freed from solvent or water by drying below their melting points. These purifications can also be used for sulfonamides and acid hydrazides.Name: 5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Wnt/β-catenin antagonist pyrvinium rescues high dose isoproterenol induced cardiotoxicity in rats: Biochemical and immunohistological evidences was written by Srivastava, Shriyansh;Yadav, Shubham;Singh, Gaaminepreet;Bajwa, Shamsher Singh. And the article was included in Chemico-Biological Interactions in 2022.Electric Literature of C23H28ClN3O5S This article mentions the following:

The up-regulation of Wnt/β-catenin pathway induces cardiac function abnormalities, hypertrophy, and fibrosis in diabetic hypertensive and pressure overload models. The present study investigates the cardioprotective effects of Wnt/β-catenin inhibition on isoproterenol (ISO) induced cardiotoxicity in rats. ISO was administered at a dose of 85 mg/kg (s.c) for 2 days. Wnt/β-catenin inhibitor pyrvinium (60μg/kg, p.o) was given 2h prior and glibenclamide at a dose of 5 mg/kg; p.o, 2 h after ISO injection. Cardiac function parameters were assessed on isolated hearts by using automated Biopac apparatus The β-catenin transcription and expression was detected by RT-PCR technique and immunohistochem. method. Serum and cardiac tissue biochem. changes including cardiac troponin-I, CK-MB, LDH, anti-oxidant enzyme levels, inflammatory cytokines, and membrane associated Na+/K + ATPase and Ca2+ATPase and caspase-3 activity, collagen content, fibronectin protein levels were evaluated in various study groups. Histol. studies were also carried out to analyze the cardiomyocyte damage, hypertrophy, fibrosis, and necrosis, while α-SMA, TGF-β expression was checked by immunostaining. ISO administration enhanced β-catenin gene expression and transcription which promoted oxidative and nitrosative stress, inflammatory cytokine release, reduced ATP levels, induced over-expression of fibrotic proteins resulting in cardiac hypertrophy, myocardial necrosis, functional and histol. changes. However, antagonism of Wnt/β-catenin pathway attenuated these ISO induced pathol. manifestations. Notably, the co-treatment with ATP-sensitive K+ channel inhibitor partially, reduced the cardioprotective effects of Wnt/β-catenin blocker pyrvinium in ISO rats. Thus Wnt/β-catenin inhibition exhibits cardioprotective in ISO model by anti-oxidant, anti-inflammatory, anti-fibrotic properties and by possible involvement of ATP-sensitive potassium channel activation. In the experiment, the researchers used many compounds, for example, 5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide (cas: 10238-21-8Electric Literature of C23H28ClN3O5S).

5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide (cas: 10238-21-8) belongs to amides. The amide group is called a peptide bond when it is part of the main chain of a protein, and an isopeptide bond when it occurs in a side chain, such as in the amino acids asparagine and glutamine. The presence of the amide group –C(=O)N– is generally easily established, at least in small molecules. It can be distinguished from nitro and cyano groups in IR spectra. Amides exhibit a moderately intense νCO band near 1650 cm−1. By 1H NMR spectroscopy, CONHR signals occur at low fields. In X-ray crystallography, the C(=O)N center together with the three immediately adjacent atoms characteristically define a plane.Electric Literature of C23H28ClN3O5S

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

The effect of methotrexate on chemical carcinogenesis of hamster buccal pouch was written by Shklar, Gerald;Cataldo, Edmund;Fitzgerald, Arthur L.. And the article was included in Cancer Research in 1966.Electric Literature of C20H20N8Na2O5 This article mentions the following:

Na methotrexate, injected subcutaneously 3 times weekly at 0.0625 mg., on the same days that the right buccal pouch was painted with 0.5% 9,10-dimethyl-1,2-benzanthracene, augmented neoplastic formation induced by the carcinogen in hamsters. The tumors were also more anaplastic and of greater size in the group given Na methotrexate. Na methotrexate was not carcinogenic by itself, and the drug treatments did not result in toxicity, decreased food consumption, or loss of body weight 16 references. In the experiment, the researchers used many compounds, for example, Sodium (S)-2-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioate (cas: 7413-34-5Electric Literature of C20H20N8Na2O5).

Sodium (S)-2-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioate (cas: 7413-34-5) belongs to amides. Compared to amines, amides are very weak bases and do not have clearly defined acid–base properties in water. On the other hand, amides are much stronger bases than esters, aldehydes, and ketones. Ionic, or saltlike, amides are strongly alkaline compounds ordinarily made by treating ammonia, an amine, or a covalent amide with a reactive metal such as sodium.Electric Literature of C20H20N8Na2O5

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Broad-specific immunochromatography for simultaneous detection of various sulfonylureas in adulterated multi-herbal tea was written by Xie, Haihuan;Li, Yingying;Wang, Jin;Lei, Yi;Koidis, Anastasios;Li, Xiangmei;Shen, Xing;Xu, Zhenlin;Lei, Hongtao. And the article was included in Food Chemistry in 2022.Application In Synthesis of 5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide This article mentions the following:

Sulfonylureas (SUs) are a series of anti-diabetic drugs widely used for type 2 diabetes mellitus for clinic treat. However, it is often illegally adulterated in multi-herbal tea to improve the claimed anti-diabetic activity in recent years. In this study, a novel hapten was rationally designed, and a broad-specific monoclonal antibody (anti-SUs mAb) recognizing nine SUs was developed. This mAb was used to develop a colloidal gold lateral flow immunochromatog. assay (CG-LFIA). The anti-SUs mAb demonstrated half inhibitory concentration (IC50) ranged from 0.15 ng/mL to 3.25 ng/ mL for nine SUs by ELISA. The cut-off value of developed CG-LFIA for nine SUs was from 3 to 100 ng/ mL for the spiked samples. LC-MS/MS confirmed the reliability of the new CG-LFIA. The results indicated that the proposed CG-LFIA could be an ideal method in on-site screening surveillance assay for SUs illegally adulterated in multi-herbal tea products. In the experiment, the researchers used many compounds, for example, 5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide (cas: 10238-21-8Application In Synthesis of 5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide).

5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide (cas: 10238-21-8) belongs to amides. Amides can be viewed as a derivative of a carboxylic acid RC(=O)OH with the hydroxyl group –OH replaced by an amine group −NR′R″; or, equivalently, an acyl (alkanoyl) group RC(=O)− joined to an amine group. In simple aromatic amides, fragmentation occurs on both sides of the carbonyl group. If a hydrogen is available in N-substituted aromatic amides, it tends to migrate and form an aromatic amine and the loss of a ketene.Application In Synthesis of 5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Acute toxicity of methotrexate and cyclophosphamide in underfed mice was written by Graczyk, Julita. And the article was included in Bromatologia i Chemia Toksykologiczna in 1980.Synthetic Route of C20H20N8Na2O5 This article mentions the following:

The i.p. LD₅₀ values of Na methotrexate (I Na salt) [7413-34-5] and cyclophosphamide (II) [50-18-0] in mice fed normal diets were 122 and 460 mg/kg, resp. In animals maintained on 10 and 4% protein diets, the toxicity of I was increased by 3.5- and 20-fold, resp., and that of II was increased by 4- and 8-fold, resp. At LD₁₀ doses, I and II decreased serum total proteins levels in mice on normal diets from 72.3 to 49.1 and 46.8 g/dm³, resp. The latter result may possibly explain the enhancement of I and II toxicity by protein-deficient diets. In the experiment, the researchers used many compounds, for example, Sodium (S)-2-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioate (cas: 7413-34-5Synthetic Route of C20H20N8Na2O5).

Sodium (S)-2-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioate (cas: 7413-34-5) belongs to amides. Amides are pervasive in nature and technology. Proteins and important plastics like Nylons, Aramid, Twaron, and Kevlar are polymers whose units are connected by amide groups (polyamides); these linkages are easily formed, confer structural rigidity, and resist hydrolysis. Amides are not in general accessible by the direct condensation of amines with carboxylic acids for two reasons: first, both components are readily deactivated by a transfer of a proton from the acid to the amine and second, the hydroxy unit on the carbonyl of the acid is a relatively poor leaving group. Nevertheless, the formation of five- and six-membered rings is often surprisingly simple provided that other factors can be brought into play to assist in the condensation.Synthetic Route of C20H20N8Na2O5

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Antidiabetic activity of Swarna makshika bhasma, Shuddha shilajatu and their combination in Streptozotocin-induced diabetic Wistar rats was written by Sanjeev, Singh;Khemchand, Sharma. And the article was included in International Journal of Research in Ayurveda & Pharmacy in 2022.Product Details of 10238-21-8 This article mentions the following:

Swarna makshika bhasma and Shilajatu are mentioned by Acharya Sushruta in Madhumeha Chikitsa. These two Rasayanas play a role in glucose and insulin metabolism The present study was undertaken to assess the anti-diabetic activity in Wistar strain albino rats, thirty-six in number divided into six groups. Streptozotocin was given to induce diabetes. Glibenclamide was used as a standard control drug. Doses of all drugs in each group were according to an accepted standard Mild diabetic rats (blood sugar > 200 mg/dL) were given medication after their body weight and blood glucose levels were determined The treatment was maintained on days 7, 14, 21, and 28, and biochem. parameters were calculated From the fourth day of Streptozotocin induction of diabetes, Makshika bhasma, Shuddha shilajatu and their combination, Glibenclamide, were given once daily. After administration, the effects of Swarna makshika bhasma, Shuddha shilajatu, and Combination of Makshika bhasma and Shuddha shilajatu on bodyweight were statistically non-significant. However, there was a distinction between the before and after-effects. The most remarkable changes in blood glucose levels were reported for Makshika bhasma, Shuddha shilajatu, and Makshika bhasma with Shuddha shilajatu. To conclude, the Combination of Shilajatu and Makshika bhasma is the most efficient and remarkably therapy alternative in Madhumeha. Their multifaceted impact makes them a viable method in the long-term control of diabetes. In the experiment, the researchers used many compounds, for example, 5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide (cas: 10238-21-8Product Details of 10238-21-8).

5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide (cas: 10238-21-8) belongs to amides. Amides can be viewed as a derivative of a carboxylic acid RC(=O)OH with the hydroxyl group –OH replaced by an amine group −NR′R″; or, equivalently, an acyl (alkanoyl) group RC(=O)− joined to an amine group. In simple aromatic amides, fragmentation occurs on both sides of the carbonyl group. If a hydrogen is available in N-substituted aromatic amides, it tends to migrate and form an aromatic amine and the loss of a ketene.Product Details of 10238-21-8

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Machine Learning Enabled Structure-Based Drug Repurposing Approach to Identify Potential CYP1B1 Inhibitors was written by Raju, Baddipadige;Narendra, Gera;Verma, Himanshu;Kumar, Manoj;Sapra, Bharti;Kaur, Gurleen;jain, Subheet Kumar;Silakari, Om. And the article was included in ACS Omega in 2022.SDS of cas: 10238-21-8 This article mentions the following:

Drug-metabolizing enzyme (DME)-mediated pharmacokinetic resistance of some clin. approved anticancer agents is one of the main reasons for cancer treatment failure. In particular, some commonly used anticancer medicines, including docetaxel, tamoxifen, imatinib, cisplatin, and paclitaxel, are inactivated by CYP1B1. Currently, no approved drugs are available to treat this CYP1B1-mediated inactivation, making the pharmaceutical industries strive to discover new anticancer agents. Because of the extreme complexity and high risk in drug discovery and development, it is worthwhile to come up with a drug repurposing strategy that may solve the resistance problem of existing chemotherapeutics. Therefore, in the current study, a drug repurposing strategy was implemented to find the possible CYP1B1 inhibitors using machine learning (ML) and structure-based virtual screening (SB-VS) approaches. Initially, three different ML models were developed such as support vector machines (SVMs), random forest (RF), and artificial neural network (ANN); subsequently, the best-selected ML model was employed for virtual screening of the selleckchem database to identify potential CYP1B1 inhibitors. The inhibition potency of the obtained hits was judged by analyzing the crucial active site amino acid interactions against CYP1B1. After a thorough assessment of docking scores, binding affinities, as well as binding modes, four compounds were selected and further subjected to in vitro anal. From the in vitro anal., it was observed that chlorprothixene, nadifloxacin, and ticagrelor showed promising inhibitory activity toward CYP1B1 in the IC₅₀ range of 0.07-3.00 μM. These new chem. scaffolds can be explored as adjuvant therapies to address CYP1B1-mediated drug-resistance problems. In the experiment, the researchers used many compounds, for example, 5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide (cas: 10238-21-8SDS of cas: 10238-21-8).

5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide (cas: 10238-21-8) belongs to amides. Amides can be viewed as a derivative of a carboxylic acid RC(=O)OH with the hydroxyl group –OH replaced by an amine group −NR′R″; or, equivalently, an acyl (alkanoyl) group RC(=O)− joined to an amine group. As a result of interactions such as these, the water solubility of amides is greater than that of corresponding hydrocarbons. These hydrogen bonds are also have an important role in the secondary structure of proteins.SDS of cas: 10238-21-8

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics