Atom-based 3D-QSAR, molecular docking, DFT, and simulation studies of acylhydrazone, hydrazine, and diazene derivatives as IN-LEDGF/p75 inhibitors

U Panwar, SK Singh - Structural Chemistry, 2021 - Springer
Since HIV-1 integrase makes use of host genome machinery to accomplish the replication
process, where LEDGF/p75 (a cellular cofactor) executes in the lentiviral integration process …

In vitro study of Hesperetin and Hesperidin as inhibitors of zika and chikungunya virus proteases

RJ Eberle, DS Olivier, CC Pacca, CMS Avilla… - PloS one, 2021 - journals.plos.org
The potential outcome of flavivirus and alphavirus co-infections is worrisome due to the
development of severe diseases. Hundreds of millions of people worldwide live under the …

[HTML][HTML] Virtual screening of dipeptidyl peptidase-4 inhibitors using quantitative structure–activity relationship-based artificial intelligence and molecular docking of hit …

O Hermansyah, A Bustamam, A Yanuar - Computational Biology and …, 2021 - Elsevier
Abstract Dipeptidyl peptidase-4 (DPP-4) inhibitors are becoming an essential drug in the
treatment of type 2 diabetes mellitus; however, some classes of these drugs exert side …

Synthesis, biological evaluation, and molecular docking studies of novel 1-benzene acyl-2-(1-methylindol-3-yl)-benzimidazole derivatives as potential tubulin …

YT Wang, YJ Qin, N Yang, YL Zhang, CH Liu… - European journal of …, 2015 - Elsevier
A series of 1-benzene acyl-2-(1-methylindol-3-yl)-benzimidazole derivatives were designed,
synthesized and evaluated as potential tubulin polymerization inhibitors and for the …

Identification of lead compounds from large natural product library targeting 3C-like protease of SARS-CoV-2 using E-pharmacophore modelling, QSAR and …

OO Elekofehinti, O Iwaloye, OR Molehin… - In Silico …, 2021 - Springer
COVID-19 is a novel disease caused by SARS-CoV-2 and has made a catastrophic impact
on the global economy. As it is, there is no officially FDA approved drug to alleviate the …

Design, biological evaluation, and computer-aided analysis of dihydrothiazepines as selective antichlamydial agents

LJ de Campos, MA Seleem, J Feng… - Journal of medicinal …, 2023 - ACS Publications
Chlamydia trachomatis (CT) causes the most prevalent sexually transmitted bacterial
disease in the United States. The lack of drug selectivity is one of the main challenges of the …

Computer-aided discovery of novel SmDHODH inhibitors for schistosomiasis therapy: Ligand-based drug design, molecular docking, molecular dynamic simulations …

SC Ja'afaru, A Uzairu, S Hossain… - PLOS Neglected …, 2024 - journals.plos.org
Schistosomiasis, also known as bilharzia or snail fever, is a tropical parasitic disease
resulting from flatworms of the Schistosoma genus. This often overlooked disease has …

Design and synthesis of thiazole derivatives as potent FabH inhibitors with antibacterial activity

JR Li, DD Li, RR Wang, J Sun, JJ Dong, QR Du… - European journal of …, 2014 - Elsevier
Components of fatty acid biosynthetic pathway have been identified as attractive targets for
the development of new antibacterial agents. Compounds of series A (4a–4g) and series B …

Synthesis and Biological Evaluation of 1‐Methyl‐1H‐indole–Pyrazoline Hybrids as Potential Tubulin Polymerization Inhibitors

YL Zhang, YJ Qin, DJ Tang, MR Yang, BY Li… - …, 2016 - Wiley Online Library
Abstract A series of 1‐methyl‐1H‐indole–pyrazoline hybrids were designed, synthesized,
and biologically evaluated as potential tubulin polymerization inhibitors. Among them …

Promising natural compounds against flavivirus proteases: citrus flavonoids hesperetin and hesperidin

RJ Eberle, DS Olivier, MS Amaral, D Willbold, RK Arni… - Plants, 2021 - mdpi.com
Ubiquitous in citrus plants, Hesperidin and Hesperetin flavanones possess several
biological functions, including antiviral activity. Arbovirus infections pose an ever-increasing …