01898nas a2200217   4500008004100000022001400041245009200055210006900147260000800216300001200224490000600236520118300242653001501425653002401440653001701464653002801481653001501509100001801524700002001542856011801562       2019                        eng d  a2052-252500aSupramolecular synthon hierarchy in sulfonamide cocrystals with syn-amides and N-oxides0 aSupramolecular synthon hierarchy in sulfonamide cocrystals with   cJUL  a751-7600 v63 a<p>Sulfonamide drugs are well known antibacterial and antimicrobial molecules for pharmaceutical development. Building a library of suitable supramolecular synthons for the sulfonamide functional group and understanding their crystal structures with partner coformer molecules continues to be a challenge in crystal engineering. Although a few sulfonamide cocrystals with amides and N-oxides have been reported, the body of work on sulfonamide synthons is limited compared with those that have carboxylic acids and carboxamides. To address this structural gap, the present work is primarily focused on sulfonamide-lactam and sulfonamide-syn-amide synthons with drugs such as celecoxib, hydrochlorothiazide and furosemide. Furthermore, the electrostatic potential of previously reported cocrystals has been recalculated to show that the negative electrostatic potential on the lactam and syn-amide O atom is higher compared with the charge on carboxamide and pyridine N-oxide O atoms. The potential of sulfonamide molecules to form cocrystals with syn-amides and lactams are evaluated in terms of the electrostatic potential energy for the designed supramolecular synthons.</p>
10acocrystals10acrystal engineering10asulfonamides10asupramolecular synthons10asyn-amides1 aBolla, Geetha1 aNangia, Ashwini  uhttp://library.ncl.res.in/content/supramolecular-synthon-hierarchy-sulfonamide-cocrystals-syn-amides-and-n-oxides02792nas a2200301   4500008004100000022001400041245019000055210006900245260000800314520169300322653002902015653002202044653002202066653002102088653001702109100002802126700002502154700001802179700002602197700002702223700002002250700001802270700002402288700002302312700002802335700001902363856010802382       2024                        eng d  a0936-521400aDevelopment of new N -{4-[(7-Chloro-5-methylpyrrolo[2,1-f ] [1,2,4]triazin-4-yl)oxy]-3-fluorophenyl}benzenesulfonamide analogues: exploring anticancer potential through MerTK inhibition0 aDevelopment of new N 47Chloro5methylpyrrolo21f 124triazin4yloxy3  cAUG3 a<p>
	Mer proto-oncogene tyrosine-protein kinase (MerTK), a part of the TAM (TYRO3, AXL, and MerTK) family, is directly correlated with metastasis and various types of cancers. The inhibition of this receptor is a promising strategy for more-effective chemotherapy. Considering the pharmacophoric features of the active domain of MerTK and the structural characteristics of the investigational drug BMS794833, we designed five new N -{4-[(7-chloro-5-methylpyrrolo[2,1- f ][1,2,4]triazin-4-yl)oxy]-3-fluorophenyl}benzenesulfonamide analogues. In cytotoxicity studies, one of the analogues displayed a significantly higher cytotoxicity than cisplatin. It showed IC50 values of 2.09, 1.96, and 3.08 mu M against A549, MCF-7, and MDA-MB-231 cancer cell lines, respectively. In drug metabolism and pharmacokinetic studies, it was the most stable analogue and displayed a moderate MerTK inhibitory potential. Molecular-docking studies were performed to corroborate the MerTK inhibition, and the same analogue achieved the most significant docking score (-12.33 kcal/mol). Docking interactions demonstrated that the imine and amine group of the 3-chloropyridine moiety of BMS794833 formed hydrogen bonds with the main chain of the ATP pocket residue Met674, while the oxygen atoms of the 4-oxo-1,4-dihydropyridine-3-carboxamide moiety established hydrogen bonds with the Lys619 and Asp741 amino acid residues of the allosteric pocket of MerTK protein. These promising results provide evidence that the N -{4-[(7-chloro-5-methylpyrrolo[2,1- f ][1,2,4]triazin-4-yl)oxy]-3-fluorophenyl}benzenesulfonamide pharmacophore can give potential insights into the development of new MerTK inhibitors.</p>
10acancer chemotherapeutics10akinase inhibitors10ametabolic studies10apyrrolotriazines10asulfonamides1 aSathe, Balaji, Dashrath1 aMeenakshi, Meenakshi1 aMurti, Yogesh1 aMane, Madhav, Shivaji1 aPandey, Sarvesh, Kumar1 aMahajan, Shriya1 aRawat, Pramod1 aKandhari, Harsimrat1 aGoel, Kapil, Kumar1 aDwivedi, Ashish, Ranjan1 aRathod, S., V.  uhttp://library.ncl.res.in/content/development-new-n-4-7-chloro-5-methylpyrrolo21-f-124triazin-4-yloxy-3