Computational approaches in preclinical studies on drug discovery and development
F Wu, Y Zhou, L Li, X Shen, G Chen, X Wang… - Frontiers in …, 2020 - frontiersin.org
Because undesirable pharmacokinetics and toxicity are significant reasons for the failure of
drug development in the costly late stage, it has been widely recognized that drug ADMET …
drug development in the costly late stage, it has been widely recognized that drug ADMET …
Prediction methods of herbal compounds in Chinese medicinal herbs
K Han, L Zhang, M Wang, R Zhang, C Wang, C Zhang - Molecules, 2018 - mdpi.com
Chinese herbal medicine has recently gained worldwide attention. The curative mechanism
of Chinese herbal medicine is compared with that of western medicine at the molecular …
of Chinese herbal medicine is compared with that of western medicine at the molecular …
Computer-aided analysis of phytochemicals as potential dengue virus inhibitors based on molecular docking, ADMET and DFT studies
Methods: A total of 2750 phytochemicals from different medicinal plants were selected for
this study. These plants grow naturally in the climate of Pakistan and India and have been …
this study. These plants grow naturally in the climate of Pakistan and India and have been …
Molecular modeling, QSAR analysis and antimicrobial properties of Schiff base derivatives of isatin
R Mishra, H Chaurasia, VK Singh, F Naaz… - Journal of Molecular …, 2021 - Elsevier
A new series of novel Schiff bases has been designed, synthesized and tested for in vitro
antimicrobial activity. QSAR studies followed by antibacterial screening using broth dilution …
antimicrobial activity. QSAR studies followed by antibacterial screening using broth dilution …
Molecular modelling, synthesis and antimicrobial evaluation of benzimidazole nucleoside mimetics
H Chaurasia, VK Singh, R Mishra, AK Yadav… - Bioorganic …, 2021 - Elsevier
A series of new N-1-(β-d-ribofuranosyl) benzimidazole derivatives has been designed using
in silico methods and synthesized as probable antimicrobial agents. Further, the compounds …
in silico methods and synthesized as probable antimicrobial agents. Further, the compounds …
Exploration for novel inhibitors showing back-to-front approach against VEGFR-2 kinase domain (4AG8) employing molecular docking mechanism and molecular …
Background Angiogenesis is a process of formation of new blood vessels and is an
important criteria demonstrated by cancer cells. Over a period of time, these cancer cells …
important criteria demonstrated by cancer cells. Over a period of time, these cancer cells …
Dual targeting inhibitors for HIV-1 capsid and cyclophilin A: Molecular docking, molecular dynamics, and quantum mechanics
FO Obubeid, MM Eltigani, RM Mukhtar… - Molecular …, 2022 - Taylor & Francis
The acquired immunodeficiency syndrome (AIDS), a progressive failure of the immune
system that leads to death if left untreated, is caused by a member of a family of retroviruses …
system that leads to death if left untreated, is caused by a member of a family of retroviruses …
Computational investigation of Moringa oleifera phytochemicals targeting EGFR: molecular docking, molecular dynamics simulation and density functional theory …
MA Yousaf, SA Anwer, S Basheera… - Journal of Biomolecular …, 2024 - Taylor & Francis
Epidermal growth factor receptor (EGFR) is a prominent target for anticancer therapy due to
its role in activating several cell signaling cascades. Clinically approved EGFR inhibitors are …
its role in activating several cell signaling cascades. Clinically approved EGFR inhibitors are …
[PDF][PDF] Probing the pharmacological binding properties, and reactivity of selective phytochemicals as potential HIV-1 protease inhibitors
The HIV-1 protease plays an essential role in the replication cycle of HIV-1; therefore there is
a direct need to develop novel inhibitors of the HIV-1 protease, which can cease the viral …
a direct need to develop novel inhibitors of the HIV-1 protease, which can cease the viral …
The discovery of novel BCR-ABL tyrosine kinase inhibitors using a pharmacophore modeling and virtual screening approach
TT Huang, X Wang, SJ Qiang, ZN Zhao… - Frontiers in Cell and …, 2021 - frontiersin.org
Chronic myelogenous leukemia (CML) typically results from a reciprocal translocation
between chromosomes 9 and 22 to produce the bcr-abl oncogene that when translated …
between chromosomes 9 and 22 to produce the bcr-abl oncogene that when translated …