4D-QSAR Studies Using a New Descriptor of the Klopman Index: Antibacterial Activities of Sulfone Derivatives Containing 1, 3, 4-Oxadiazole Moiety Based on MCET Model

GÜZEL, YAHYA; Aslan, Ertugrul; TÜRKMENOĞLU, Burçin; Su, Ekrem

doi:10.2174/1573409914666180514093543

4D-QSAR Studies Using a New Descriptor of the Klopman Index: Antibacterial Activities of Sulfone Derivatives Containing 1, 3, 4-Oxadiazole Moiety Based on MCET Model

Atıf İçin Kopyala

GÜZEL Y., Aslan E., TÜRKMENOĞLU B., Su E. M.

CURRENT COMPUTER-AIDED DRUG DESIGN, cilt.14, sa.3, ss.207-220, 2018 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 14 Sayı: 3
Basım Tarihi: 2018
Doi Numarası: 10.2174/1573409914666180514093543
Dergi Adı: CURRENT COMPUTER-AIDED DRUG DESIGN
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.207-220
Anahtar Kelimeler: Descriptor, 4D-QSAR, klopman index, sulfone derivatives, antibacterial activities, MCET, MOLECULAR SIMILARITY, EQUATORIAL ISOMERS, QSAR, CONFORMERS, INHIBITORS, REGRESSION, SEPARATION, DIVERSITY, PROTEINS, BINDING
Erciyes Üniversitesi Adresli: Evet

Özet

Introduction: In this paper, we have introduced a new atomic descriptor with Klopman index to determine the local reactive sites of the molecular systems during electrophilic, and nucleophilic attacks. This index, similar to other local reactivity descriptors but more advanced, has been used as a realistic descriptor to discover new aspects of molecular structure.