Siddharth S Patel

Neue fluorhaltige Chinolin-Hybrid-Thiosemicarbazid-Analoga und deren In-vitro-Untersuchung in antibakteriellen, antimykotischen, antimalariellen und antituberkul sen St mmen. Die Analoga waren gegen den Malariastamm Plasmodium falciparum aktiv, wobei die Analoga 8d, 8g, 8h, 8k und 8l eine bemerkenswerte Aktivit t gegen ber dem Referenzmedikament Chinin zeigten. Wir haben Molekulares Docking, ADME-Tox, Molekulardynamik und Pharmakophor-Studie durchgef hrt. Die biologische Aktivit t und die molekulare Docking-Studie wurden f r die potenten Molek le korreliert. In dieser Studie wurden die aktiven Bindungsstellen der Analoga vorgeschlagen, um einen optimalen Mechanismus in der In-silico-Seite zu finden. Dann wurde f r das aktivste Molek l 8g eine Molekulardynamikstudie durchgef hrt. Dieser Artikel kommt zu dem Schluss, dass die Analoga 8d, 8g und 8k eine vielversprechende Spur f r die neue Entwicklung von Malariatherapeutika darstellen.

Novos an logos de tiossemicarbazidas h bridas de quinolina contendo fl or e analisados para o seu estudo in vitro em estirpes antibacterianas, antif ngicas, antimal ricas e antituberculose. Os an logos foram activos contra a estirpe antimal rica Plasmodium falciparum, entre os quais os an logos 8d, 8g, 8h, 8k e 8l mostraram uma atividade not vel do que o medicamento de refer ncia Quinine. Efectu mos estudos de docagem molecular, ADME-Tox, din mica molecular e farmac foro. A atividade biol gica e o estudo de docagem molecular foram correlacionados para as mol culas potentes. Este estudo sugeriu o local de liga o ativo dos an logos para obter o melhor mecanismo no lado in silico. Em seguida, a mol cula 8g, a mais ativa, foi submetida ao estudo de din mica molecular. Este artigo concluiu que os an logos 8d, 8g e 8k representam uma pista promissora para o novo desenvolvimento de uma terap utica antimal rica.

Nuovi analoghi tiosemicarbazidici ibridi di chinolina contenenti fluoro sono stati esaminati per lo studio in vitro di ceppi antibatterici, antimicotici, antimalarici e antitubercolari. Gli analoghi sono risultati attivi contro il ceppo antimalarico Plasmodium falciparum, tra cui gli analoghi 8d, 8g, 8h, 8k e 8l hanno mostrato una notevole attivit rispetto al farmaco di riferimento chinina. Abbiamo effettuato studi di docking molecolare, ADME-Tox, dinamica molecolare e farmacofori. L'attivit biologica e lo studio di docking molecolare sono stati correlati per le molecole potenti. Questo studio ha suggerito il sito di legame attivo degli analoghi per fornire il miglior meccanismo in-silico. Poi, la molecola pi attiva, la 8g, stata sottoposta allo studio di dinamica molecolare. L'articolo conclude che gli analoghi 8d, 8g e 8k rappresentano una pista promettente per il nuovo sviluppo di terapie antimalariche.

De nouveaux analogues thios micarbazides hybrides de la quinol ine contenant du fluor ont t cribl s pour leur tude in vitro sur des souches antibact riennes, antifongiques, antipaludiques et antituberculeuses. Les analogues taient actifs contre la souche antipaludique Plasmodium falciparum, parmi eux les analogues 8d, 8g, 8h, 8k et 8l ont montr une activit remarquable par rapport au m dicament de r f rence, la quinine. Nous avons r alis des tudes de docking mol culaire, d'ADME-Tox, de dynamique mol culaire et de pharmacophore. L'activit biologique et l' tude d'amarrage mol culaire ont t corr l es pour les mol cules puissantes. Cette tude a sugg r un site de liaison actif pour les analogues afin d'obtenir un meilleur m canisme in-silico. Ensuite, la mol cule la plus active, 8g, a t soumise l' tude de dynamique mol culaire. Cet article conclut que les analogues 8d, 8g et 8k repr sentent une piste prometteuse pour le d veloppement de nouvelles th rapies antipaludiques.

Novel fluorine containing quinoline hybrid thiosemicarbazide analogues and screened for their in-vitrostudy in antibacterial, antifungal, antimalarial, antituberculosis strains. Analogues were active against antimalarial Plasmodium falciparum strain, among them analogues 8d, 8g, 8h, 8k and 8l shown remarkable activity than reference drug Quinine. We have carried out Molecular docking, ADME-Tox, Molecular dynamics and Pharmacophore study. Biological activity and Molecular docking study were correlated for the potent molecules. This study were suggested active binding site of analogues to give a best mechanism in in-silico side. Then, most active molecule 8g was performed for the molecular dynamics study. Here, this article concluded that analogues 8d, 8g and 8k were representing a promising lead for the new development of antimalarial therapeutics.

We have synthesized a series of quinoline hybrid thiosemicarbazide derivatives under microwave irradiation. Synthesized compounds were successfully applied against the biological studies. Compounds 7a, 7g, 7k exhibited potent activity againstP. aeruginosa, compounds 7a, 7f,7h,7r showed excellent activity against E.coli, compounds 7a, 7b, 7c, 7e, 7f, 7l, 7o, 7p, 7q and 7sexhibited good activity against plasmodium falciparum strain. The docking study was performed on selected three proteins 3JSU, 4DP3 and 1J3K. Compounds7b (-8.32) and 7i (-8.22) were selected in 3JSU, compounds7c (-7.23) and 7l (-5.82) were selected in 4DP3 for the best binding possess, compounds7b (-4.323) and 7l (-3.039) were selected in 1J3Kfor the best binding possess. The docking study was suggested that selected molecules were perfect, fit into the protein cavity with excellent G-score. Molecular dynamics study of compound 7ewith protein (PDB: 3JSU) studied in Schrodinger software, Pharmacophore study and ADME-Tox were carried out for the drug-likeness properties. This study proved that our molecules could be act as hit molecules in the future.