Computer-Based Technologies for Virtual Screening and Analysis of Chemical Compounds Promising for Anti-HIV-1 Drug Design

被引：0

作者：

Andrianov, A. M. ^{[1
]}

Kashyn, I. A. ^{[1
,2
]}

Tuzikov, A. V. ^{[2
]}

机构：

[1] Inst Bioorgan Chem NASB, 5-2 Acad Kuprevich St, Minsk 220141, BELARUS

[2] United Inst Informat Problems NASB, 6 Surganov St, Minsk 220012, BELARUS

来源：

PATTERN RECOGNITION AND INFORMATION PROCESSING | 2017年 / 673卷

关键词：

Virtual screening; Molecular docking; Molecular dynamics; Binding free energy calculations; HIV-1 entry inhibitors; Broadly neutralizing antibodies; NEUTRALIZING ANTIBODIES; POTENT NEUTRALIZATION; HIV-1; DISCOVERY; BROAD; INHIBITORS; GP120;

D O I：

10.1007/978-3-319-54220-1_2

中图分类号：

TP18 [人工智能理论];

学科分类号：

081104 ; 0812 ; 0835 ; 1405 ;

摘要：

Computer-based technologies for in silico drug development comprising virtual screening, high-throughput docking, molecular dynamics simulations, and binding free energy calculations are presented. The efficiency of these technologies is demonstrated by the identification of novel potential anti-HIV-1 agents able to mimic pharmacophoric properties of potent and broad neutralizing antibodies 10e8, VRC01, and 3074 that target three different functionally conserved regions of the viral envelope proteins.

引用

页码：14 / 23

页数：10

共 49 条

[1] Virtual screening for anti-HIV-1 RT and anti-HIV-1 PR inhibitors from the Thai medicinal plants database: A combined docking with neural networks approach
Sangma, C
Chuakheaw, D
Jongkon, N
Saenbandit, K
Nunrium, P
Uthayopas, P
Hannongbua, S
COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING, 2005, 8 (05) : 417 - 429
[2] Grid potential analysis, virtual screening studies and ADME/T profiling on N-arylsulfonylindoles as anti-HIV-1 agents
Kumar, Surendra
Tiwari, Meena
JOURNAL OF CHEMOMETRICS, 2013, 27 (06) : 143 - 154
[3] Discovery of 4-oxoquinolines, a new chemical class of anti-HIV-1 compounds
Shiroishi-Wakatsuki, Tomomi
Maejima-Kitagawa, Masami
Hamano, Akiko
Murata, Daigo
Sukegawa, Sayaka
Matsuoka, Kazuhiro
Ode, Hirotaka
Hachiya, Atsuko
Imahashi, Mayumi
Yokomaku, Yoshiyuki
Nomura, Nobuhiko
Sugiura, Wataru
Iwatani, Yasumasa
ANTIVIRAL RESEARCH, 2019, 162 : 101 - 109
[4] Piroxicam Analogs: Design, Synthesis, Docking Study and Biological Evaluation as Promising Anti-HIV-1 Agents
Imani, Ali
Soleymani, Sepehr
Vahabpour, Rouhollah
Hajimahdi, Zahra
Zarghi, Afshin
MEDICINAL CHEMISTRY, 2022, 18 (02) : 209 - 219
[5] Anti-HIV-1 Activity Prediction of Novel Gp41 Inhibitors Using Structure-Based Virtual Screening and Molecular Dynamics Simulation
Sepehri, Saghi
Saghaie, Lotfollah
Fassihi, Afshin
MOLECULAR INFORMATICS, 2017, 36 (03)
[6] Application of 3D-QSAR techniques in anti-HIV-1 drug design - An overview
Debnath, AK
CURRENT PHARMACEUTICAL DESIGN, 2005, 11 (24) : 3091 - 3110
[7] Design, synthesis, and bio-evaluation of novel triterpenoid derivatives as anti-HIV-1 compounds
Takeuchi, Reon
Ogihara, Kasumi
Fujimoto, Junko
Sato, Kohei
Mase, Nobuyuki
Yoshimura, Kazuhisa
Harada, Shigeyoshi
Narumi, Tetsuo
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2022, 69
[8] Uncovering the antidiabetic potential of heart-friendly and diuretic bioactive compounds through computer-based drug design
Ercin, Nilufer
Besli, Nail
Kilic, Ulkan
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2024, 112
[9] Computer modeling of promising inhibitors of the HIV-1 subtype A replication as a framework for the rational anti-AIDS drug design
Andrianov A.M.
Anishchenko I.V.
Biochemistry (Moscow) Supplement Series B: Biomedical Chemistry, 2010, 4 (4) : 333 - 341
[10] Late-Stage Derivatization of Oleanolic Acid-Based Anti-HIV-1 Compounds
Takeuchi, Reon
Fujimoto, Junko
Taguchi, Yoshinori
Ide, Ryuji
Kyan, Ryuji
Sato, Kohei
Mase, Nobuyuki
Yokoyama, Masaru
Harada, Shigeyoshi
Narumi, Tetsuo
CHEMICAL & PHARMACEUTICAL BULLETIN, 2024, 72 (03) : 330 - 335

← 1 2 3 4 5 →