Kotan, Gül; Kardaş, Faruk

3-Metil-4-[3-etoksi-(2-p-metilbenzensülfoniloksi) - benziliden amino]-4,5-dihidro-1H-1,2,4-triazol-5-on moleküler yapı optimizasyonu 6-31G (d, p) temel setinde HF metodu ve DFT metodunda B3LYP, B3PW91 fonksiyonları kullanılarak elde edilmiştir. Yapı karakterizasyonu kızılötesi (FT-IR), 13C-NMR ve 1H-NMR spektral araçları kullanılarak gerçekleştirildi. Hesapsal IR verileri Veda4f programında elde edilmiştir. Teorik 1H/13C-NMR isotropik kimyasal kayma değerleri DMSO çözücüsünde GIAO metoduna göre belirlenmiştir. Literatürde tüm deneysel veriler mevcuttu, bu değerler hesaplananlar ile uyumludur. Ayrıca farklı fonksiyonellerin teorik sonuçları birbirleriyle karşılaştırıldı. HOMO-LUMO enerjileri ve enerji farkı (eV) hesaplanmış ve üç boyutlu şekilleri çizilmiştir. Birçok elektronik parametre bu enerji farkı kullanılarak bulunmuştur. Termodinamik özellikler, mulliken atomik yükleri, geometrik özellikleri, dipol moment, toplam enerji hesaplanmıştır. Doğrusal olmayan optik (NLO) analizi gerçekleştirildi. Ayrıca MEP yüzey haritası ile molekülün nükleofilik ve elektrofilik bölgeleri belirlenmiştir.

Türkmenoğlu, Burçin; Güzel, Yahya

For the 2-hydroxydiarylamide derivative series that inhibitsserine proteases by mediating various events related to the basicprocesses of tumor invasion and metastasis in cancer, thepharmacophore (Pha) responsible for the activity was estimatedby the Molecular Conformer Electron Topological (MCET)method. The atoms in the common core structure of themolecules and template are aligned so that the remainingoriented atoms superimposition with the maximum number.Pha; in the 4D-QSAR analysis, it is selected and used torepresent the molecule that can interact best by the receptoramong all conformers. The model proposed in the training setwas verified in the external test set and the electronicidentifying values of the Pha atoms in both sets wereconsidered. With Leave One Out-Cross Validation (LOO-CV)the model proposed according to 33 molecules in the trainingset (q2 = 0.998) was validated by using 8 molecules (r2 = 0.993)in the external test set. As a result of the MCET method, theproposed pharmacophore structure was confirmed usingmolecular docking

Akşit, Hüseyin; Demirtas, Ibrahim; Keçeci, Mehmet; Genç, Nusret

In this study; it was aimed at the isolation of rosmarinic acid (RosA) from Ocimum basilicum (OB) with a selective extraction and rapid isolation technique using flash chromatography (FC). For this purpose, dried leaves of OB were extracted with n-hexane, dichloromethane, and methanol, respectively. The methanol extract (ME) was extracted with dichloromethane and ethyl acetate using separation funnel by suspending with water. The ethyl acetate layer was dried with anhydrous Na2SO4 and the solvent was evaporated to give a rosmarinic acid-rich extract. Then the ethyl acetate extract (EAE) was separated over silica gel column using FC, and thus RosA was isolated with high purity.