Ligand-based design of novel quinoline derivatives as potential anticancer agents: An in-silico virtual screening approach
K Mkhayar, O Daoui, R Haloui, K Elkhattabi… - Molecules, 2024 - mdpi.com
In this study, using the Comparative Molecular Field Analysis (CoMFA) approach, the
structure-activity relationship of 33 small quinoline-based compounds with biological anti …
structure-activity relationship of 33 small quinoline-based compounds with biological anti …
DFT and molecular simulation validation of the binding activity of PDEδ inhibitors for repression of oncogenic k-Ras
The development of effective drugs targeting the K-Ras oncogene product is a significant
focus in anticancer drug development. Despite the lack of successful Ras signaling …
focus in anticancer drug development. Despite the lack of successful Ras signaling …
Synergistic activity of nootropic herbs as potent therapeutics for Alzheimer's disease: A cheminformatics, pharmacokinetics, and system pharmacology approach
RB Don Bosco, JRS Selvan Christyraj… - Journal of …, 2024 - journals.sagepub.com
Background Alzheimer's disease (AD) is a progressive neurodegenerative disorder, which
subdues over 55 million people and finding a cure, still remains disenchanting. Indian …
subdues over 55 million people and finding a cure, still remains disenchanting. Indian …
[HTML][HTML] 植物精油成分气相色谱保留指数的全息定量构效关系
GUO Rui, J Long, HU Zubiao, W Qingchen… - Chinese Journal of …, 2024 - ncbi.nlm.nih.gov
气相色谱保留指数(RI) 是色谱分析中的重要参数, 但通过实验获取RI 值的过程较为繁琐,
需要建立一种简便、 高效、 准确的模型来预测RI 值。 本文搜集了60 种植物精油成分的RI …
需要建立一种简便、 高效、 准确的模型来预测RI 值。 本文搜集了60 种植物精油成分的RI …
Computational Simulation Study of Potential Inhibition of c‐Met Kinase Receptor by Phenoxy pyridine Derivatives: Based on QSAR, Molecular Docking, Molecular …
L Guo, Y Yang, J Tong, Z Chang, P Gao… - Chemistry & …, 2024 - Wiley Online Library
The mesenchymal‐epithelial transition factor (c‐Met) is a tyrosine kinase receptor protein,
and excessive cell transformation can lead to cancer. Therefore, there is an urgent need to …
and excessive cell transformation can lead to cancer. Therefore, there is an urgent need to …
[HTML][HTML] Design of some potent non-toxic autoimmune disorder inhibitors based on 2D-QSAR, CoMFA, molecular docking, and molecular dynamics investigations
Current clinical research suggests that inhibitors of protein arginine deiminase 4 (PAD4),
major histocompatibility complex (MHC) class II HLA-DQ-ALPHA chain, and thyrotropin …
major histocompatibility complex (MHC) class II HLA-DQ-ALPHA chain, and thyrotropin …
Drug-like screening, molecular docking, molecular dynamics simulations, and binding free energies on the interaction of pyrazole derivatives as inhibitors of …
Lysosomal membrane proteins (LAMPs) are a primary target for treating tumors because of
their essential role in the cancer life cycle. In this study, some computational approaches …
their essential role in the cancer life cycle. In this study, some computational approaches …
Hologram quantitative structure-activity relationship on the gas chromatographic retention index of plant essential oil constituents
R Guo, L Jiao, Z Hu, Q Wang, H Zhong… - Se pu= Chinese Journal …, 2024 - europepmc.org
气相色谱保留指数 (RI) 是色谱分析中的重要参数, 但通过实验获取 RI 值的过程较为繁琐,
需要建立一种简便, 高效, 准确的模型来预测 RI 值. 本文搜集了 60 种植物精油成分的 RI 实验值 …
需要建立一种简便, 高效, 准确的模型来预测 RI 值. 本文搜集了 60 种植物精油成分的 RI 实验值 …
Leveraging class-balancing techniques for predicting c-MET Inhibitors: Descriptor Calculation, Selection, and QSAR Model Optimization using Machine Learning
G Mishra, M Acharya, A Pandit, KK Mohbey… - 2024 - researchsquare.com
The rapid emergence of resistance in cancer chemotherapy is a major challenge in the drug
discovery of cancer, restricting the action of various important classes of inhibitors against …
discovery of cancer, restricting the action of various important classes of inhibitors against …
Design and Optimization of Novel EGFR Inhibitors for NSCLC: A Computational Approach to Overcome Resistance Mechanisms
U Fattouh, AG Soliman, M Hekal, LA Hussein - 2024 - chemrxiv.org
Background: Non-small cell lung cancer (NSCLC) is the most prevalent form of lung cancer,
often associated with poor prognosis and resistance to treatment. The Epidermal Growth …
often associated with poor prognosis and resistance to treatment. The Epidermal Growth …