Synthesis, structural characterization, DFT calculations, molecular docking, and molecular dynamics simulations of a novel ferrocene derivative to unravel its potential …
MM Hammoud, M Khattab, M Abdel-Motaal… - Journal of …, 2023 - Taylor & Francis
In this article, we describe a set of subsequent five-steps chemical reactions to synthesize a
ferrocene derivative named 1-(5-(diphenylphosphaneyl) cyclopenta-1, 3-dien-1-yl) ethyl) …
ferrocene derivative named 1-(5-(diphenylphosphaneyl) cyclopenta-1, 3-dien-1-yl) ethyl) …
Synthesis of new derivatives of benzylidinemalononitrile and ethyl 2-cyano-3-phenylacrylate: in silico anticancer evaluation
In this study, microwave-assisted Knoevenagel condensation was used to produce two
novel series of derivatives (1–6) from benzylidenemalononitrile and ethyl 2-cyano-3 …
novel series of derivatives (1–6) from benzylidenemalononitrile and ethyl 2-cyano-3 …
Theoretical investigation of structure, anticancer activity and molecular docking of thiourea derivatives
G Kirishnamaline, JD Magdaline… - Journal of Molecular …, 2021 - Elsevier
Quantum chemical computations and in silico biological evaluation of three substituted
thiourea derivatives namely (4-nitrophenyl) thiourea (NPT),(3, 5-dimethylphenyl) thiourea …
thiourea derivatives namely (4-nitrophenyl) thiourea (NPT),(3, 5-dimethylphenyl) thiourea …
Design, semi-synthesis, anti-cancer assessment, docking, MD simulation, and DFT studies of novel theobromine-based derivatives as VEGFR-2 inhibitors and …
A group of theobromine derivatives was designed based on the key pharmacophoric
characteristics of VEGFR-2 inhibitors. HepG2 and MCF-7 cancer cell lines were used to test …
characteristics of VEGFR-2 inhibitors. HepG2 and MCF-7 cancer cell lines were used to test …
Structural, spectral, molecular docking, and molecular dynamics simulations of phenylthiophene-2-carboxylate compounds as potential anticancer agents
P Vennila, JS Al-Otaibi, G Venkatesh… - Polycyclic Aromatic …, 2024 - Taylor & Francis
Important biological compounds, namely, methyl 3-amino-4-(4-bromophenyl) thiophene-2-
carboxylate (BPTC) and methyl 3-amino-4-(4-chlorophenyl) thiophene-2-carboxylate …
carboxylate (BPTC) and methyl 3-amino-4-(4-chlorophenyl) thiophene-2-carboxylate …
Molecular docking and dynamic simulation to identify potential phytocompound inhibitors for EGFR and HER2 as anti-breast cancer agents
H Prabhavathi, KR Dasegowda… - Journal of …, 2022 - Taylor & Francis
Breast cancer is the most prevalent cancer in women worldwide. To treat human breast
cancer by inhibiting EGFR and HER2 targets is an important therapeutic option …
cancer by inhibiting EGFR and HER2 targets is an important therapeutic option …
CoMFA, CoMSIA, Topomer CoMFA, HQSAR, molecular docking and molecular dynamics simulations study of triazine morpholino derivatives as mTOR inhibitors for …
Abstract mTOR has become a promising target for many types of cancer like breast, lung
and renal cell carcinoma. CoMFA, CoMSIA, Topomer CoMFA and HQSAR were performed …
and renal cell carcinoma. CoMFA, CoMSIA, Topomer CoMFA and HQSAR were performed …
Synthesis and investigation of anti-COVID19 ability of ferrocene Schiff base derivatives by quantum chemical and molecular docking
G Abbas, A Irfan, I Ahmed, FK Al-Zeidaneen… - Journal of molecular …, 2022 - Elsevier
The recent outbreak of coronavirus disease (COVID-19) has rampaged the world with more
than 236 million confirmed cases and over 4.8 million deaths across the world reported by …
than 236 million confirmed cases and over 4.8 million deaths across the world reported by …
In silico, in vitro VEGFR-2 inhibition, and anticancer activity of a 3-(hydrazonomethyl)naphthalene-2-ol derivative
In agreement with the general features of VEGFR-2 inhibitors, a new naphthalene analog
(compound 7) has been designed and synthesized. The inhibitory potential of compound 7 …
(compound 7) has been designed and synthesized. The inhibitory potential of compound 7 …
Discovery of new quinoline and isatine derivatives as potential VEGFR-2 inhibitors: Design, synthesis, antiproliferative, docking and MD simulation studies
A new set of quinoline and isatine derivatives were synthesized as antiangiogenic VEGFR-2
inhibitors. On a biological level, the in vitro ability of the obtained candidates to inhibit …
inhibitors. On a biological level, the in vitro ability of the obtained candidates to inhibit …
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