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Related Concept Videos

Structure of Benzene: Molecular Orbital Model01:18

Structure of Benzene: Molecular Orbital Model

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According to the molecular orbital (MO) model, benzene has a planar structure with a regular hexagon of six sp2 hybridized carbons. As shown in Figure 1, each carbon is bonded to three other atoms with C–C–C and H–C–C bond angles of 120°. The C–H bond length is 109 pm, and the C–C bond length is 139 pm which is midway between the single bond length of sp3 hybridized carbons (154 pm) and sp2 hybridized carbons (133 pm).
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Molecular Models02:00

Molecular Models

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Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
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Molecular Structure and Acidity02:34

Molecular Structure and Acidity

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An acid can be deprotonated to form a conjugate base or an anion. If the produced anion is more stable, then the acid is stronger. On the contrary, if the anion is unstable, then the acid is weaker. Hence, to determine the acidity of the compound, the stability of its conjugate base is studied using various factors.
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Acid Strength and Molecular Structure03:05

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Binary Acids and Bases
In the absence of any leveling effect, the acid strength of binary compounds of hydrogen with nonmetals (A) increases as the H-A bond strength decreases down a group in the periodic table. For group 17, the order of increasing acidity is HF < HCl < HBr < HI. Likewise, for group 16, the order of increasing acid strength is H2O < H2S < H2Se < H2Te. Across a row in the periodic table, the acid strength of binary hydrogen compounds increases with increasing...
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Lewis Acids and Bases02:33

Lewis Acids and Bases

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In 1923, G. N. Lewis proposed a generalized definition of acid-base behavior in which acids and bases are identified by their ability to accept or to donate a pair of electrons and form a coordinate covalent bond.
A coordinate covalent bond (or dative bond) occurs when one of the atoms in the bond provides both bonding electrons. For example, a coordinate covalent bond occurs when a water molecule combines with a hydrogen ion to form a hydronium ion. A coordinate covalent bond also results when...
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Lewis Structures of Molecular Compounds and Polyatomic Ions02:54

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To draw Lewis structures for complicated molecules and molecular ions, it is helpful to follow a step-by-step procedure as outlined:
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Related Experiment Video

Updated: Feb 4, 2026

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Molecular modelling studies on cinnoline-based BTK inhibitors using docking and structure-based 3D-QSAR.

R Li1, Y Du1, J Shen2

  • 1a School of Chemistry and Pharmaceutical Engineering , Qilu University of Technology (Shandong Academy of Sciences) , Jinan , China.

SAR and QSAR in Environmental Research
|October 4, 2018
PubMed
Summary

Researchers designed novel reversible Bruton's tyrosine kinase (BTK) inhibitors using molecular docking and 3D-QSAR. The study identified key structural features for enhanced potency and safety in B-cell malignancies.

Keywords:
3D-QSARB-cell malignanciesBTK inhibitorsCoMFACoMSIAmolecule docking

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Area of Science:

  • Medicinal Chemistry
  • Computational Chemistry
  • Oncology

Background:

  • Bruton's tyrosine kinase (BTK) inhibitors are effective treatments for B-cell malignancies.
  • Ibrutinib, an irreversible BTK inhibitor, faces challenges with drug resistance and adverse effects.
  • There is a need for novel, safer, and effective reversible BTK inhibitors.

Purpose of the Study:

  • To design novel, effective, and safe reversible BTK inhibitors.
  • To explore cinnoline analogues as potential BTK inhibitors.
  • To guide the rational design of next-generation BTK inhibitors.

Main Methods:

  • Molecular docking and 3D-Quantitative Structure-Activity Relationship (3D-QSAR) studies were performed.
  • 115 newly synthesized cinnoline analogues were analyzed.
  • Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) models were established.

Main Results:

  • Both CoMFA and CoMSIA models demonstrated high predictive accuracy.
  • Structural analysis indicated that bulky substitutions at R1 and R3 positions are favorable.
  • Hydrophilic and negative electrostatic substitutions at the R1 position are crucial for enhancing BTK inhibitory activity.

Conclusions:

  • The study provides valuable insights for designing potent and safe reversible BTK inhibitors.
  • Cinnoline analogues show promise as scaffolds for novel BTK inhibitors.
  • These findings can accelerate the development of improved therapies for B-cell malignancies.