In silico design of novel quinazoline-based compounds as potential Mycobacterium tuberculosis PknB inhibitors through 2D and 3D-QSAR, molecular dynamics simulations combined with pharmacokinetic predictions-论文-万方医学网

In silico design of novel quinazoline-based compounds as potential Mycobacterium tuberculosis PknB inhibitors through 2D and 3D-QSAR, molecular dynamics simulations combined with pharmacokinetic predictions

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作者： Hanwarinroj, Chayanin ^[1] ; Thongdee, Paptawan ^[2] ; Sukchit, Darunee ^[3] ; Taveepanich, Somjintana ^[4] ; Kamsri, Pharit ^[5] ; Punkvang, Auradee ^[6] ; Ketrat, Sombat ^[7] ; Saparpakorn, Patchreenart ; Hannongbua, Supa ; Suttisintong, Khomson ; Kittakoop, Prasat ; Spencer, James ; Mulholland, Adrian J. ; Pungpo, Pornpan

作者单位： Ubon Ratchathani Univ ^[1] Nakhon Phanom Univ ^[2] Vidyasirimedhi Inst Sci & Technol ^[3] Kasetsart Univ ^[4] NSTDA ^[5] Chulabhorn Res Inst ^[6] Univ Bristol ^[7]

关键词 Tuberculosis PknB inhibitors HQSAR 3D-QSAR CoMSIA Binding energy MD simulations KINASE B PKNB CONFORMATIONAL ENERGIES DRUG DISCOVERY DERIVATIVES BINDING WELL ACTIVATION AFFINITY RECEPTOR DOCKING

发布时间 2022-09-17

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