Synthesis, molecular modeling and QSAR studies in chiral 2,3-disubstituted-1,2,3,4-tetrahydro-9H-pyrido(3,4-b)indoles as potential modulators of opioid antinociception

2001 ◽  
Vol 9 (6) ◽  
pp. 1559-1570 ◽  
Author(s):  
Anil K Saxena ◽  
Suresh K Pandey ◽  
Ravish C Tripathi ◽  
Ram Raghubir
Keyword(s):  
Molecular Modeling ◽  
Qsar Studies ◽  
Opioid Antinociception

scholarly journals BIOLOGICAL EVALUATION, QSAR AND MOLECULAR MODELING STUDIES OF 2,4-DICHLOROBENZOIC ACID DERIVATIVES AS ANTIMICROBIAL AGENTS

2019 ◽  
pp. 98-105
Author(s):  
SAMRIDHI THAKRAL ◽  
VIKRAMJEET SINGH
Keyword(s):  
Molecular Modeling ◽  
Antimicrobial Agents ◽  
Structural Characteristics ◽  
Docking Simulation ◽  
Biological Evaluation ◽  
Dilution Method ◽  
Bacterial Strains ◽  
Qsar Studies ◽  
Antimicrobial Potential

Objective: The aim of this study was to evaluate 2,4-dichlorobenzoic acid derivatives as antimicrobial agents through in vitro, QSAR and molecular docking studies. Methods: The compounds were subjected to in vitro antimicrobial screening by test tube dilution method and the structural characteristics governing the antimicrobial potential were studied using QSAR methodology. These compounds were also screened for docking simulation to find out binding confirmation of reported compounds with PDB 1aj0 and 5fsa using AutoDock tools and discovery studio. Results: The antimicrobial evaluation data indicated that compounds 13 and 18 were found to be the most effective against all the bacterial strains and Aspergillus niger while compounds 1 and 14 exhibited more antifungal potential against Candida albicans. QSAR studies confirmed the role of molar refractivity and Balaban index (J) as controlling parameters for antimicrobial potential. Molecular modeling study revealed that compounds interact with the active site of PDB by hydrophobic, hydrogen bonding, and Van der Wall interactions. Conclusion: These test compounds were identified as potent candidates for the control of microbial strains tested, and structural relationship with activity may provide valuable information for further design and synthesis of compounds with antimicrobial potential.

Synthesis, antichagasic in vitro evaluation, cytotoxicity assays, molecular modeling and SAR/QSAR studies of a 2-phenyl-3-(1-phenyl-1H-pyrazol-4-yl)-acrylic acid benzylidene-carbohydrazide series

2009 ◽  
Vol 17 (1) ◽  
pp. 295-302 ◽  
Author(s):  
Maria A.F. Vera-DiVaio ◽  
Antônio C.C. Freitas ◽  
Helena C. Castro ◽  
Sérgio de Albuquerque ◽  
Lucio M. Cabral ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Acrylic Acid ◽  
In Vitro Evaluation ◽  
Qsar Studies ◽  
Cytotoxicity Assays

Molecular modeling and QSAR studies on KATP channel openers of the benzopyran type

2002 ◽  
Vol 21 (1) ◽  
pp. 37-45 ◽  
Author(s):  
Ulrike Uhrig ◽  
Hans-Dieter Höltje ◽  
Raimund Mannhold ◽  
Horst Weber ◽  
Horst Lemoine
Keyword(s):  
Molecular Modeling ◽  
Katp Channel ◽  
Qsar Studies ◽  
Katp Channel Openers

scholarly journals Novel Pyran-Linked Phthalazinone-Pyrazole Hybrids: Synthesis, Cytotoxicity Evaluation, Molecular Modeling, and Descriptor Studies

2021 ◽  
Vol 9 ◽  
Author(s):  
M. Shaheer Malik ◽  
Basim H. Asghar ◽  
Riyaz Syed ◽  
Reem I. Alsantali ◽  
Moataz Morad ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
3D Qsar ◽  
Shape Index ◽  
One Pot ◽  
Efficient Catalyst ◽  
Qsar Studies ◽  
Three Component Reaction ◽  
Active Methylene Compounds ◽  
Molecular Modeling Studies ◽  
Active Methylene

A series of novel pyran-linked phthalazinone-pyrazole hybrids were designed and synthesized by a facile one-pot three-component reaction employing substituted phthalazinone, 1H-pyrazole-5-carbaldehyde, and active methylene compounds. Optimization studies led to the identification of L-proline and ethanol as efficient catalyst and solvent, respectively. This was followed by evaluation of anticancer activity against solid tumor cell lines of lung and cervical carcinoma that displayed IC50 values in the range of 9.8–41.6 µM. Molecular modeling studies were performed, and crucial interactions with the target protein were identified. The drug likeliness nature of the compounds and molecular descriptors such as molecular flexibility, complexity, and shape index were also calculated to understand the potential of the synthesized molecules to act as lead-like molecule upon further detailed biological investigations as well as 3D-QSAR studies.

Novel Curcumin Inspired Antineoplastic 1-Sulfonyl-4-Piperidones: Design, Synthesis and Molecular Modeling Studies

2019 ◽  
Vol 19 (8) ◽  
pp. 1069-1078 ◽  
Author(s):  
Nehmedo G. Fawzy ◽  
Siva S. Panda ◽  
Walid Fayad ◽  
May A. El-Manawaty ◽  
Aladdin M. Srour ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Cell Lines ◽  
Cancer Cell ◽  
Computational Models ◽  
Sulfonyl Chloride ◽  
Antitumor Agent ◽  
Cancer Cell Lines ◽  
Biological Properties ◽  
Qsar Studies ◽  
Squamous Cancer

Background: Curcumin is a well-known example of plant origin exhibiting promising diverse biological properties such as, anti-inflammatory and antitumor as well as poor pharmacokinetic/pharmacodynamic properties. This is why effective agents based on its chemical scaffold were explored. Methods: A set of 3,5-bis(ylidene)-1-(alkylsulfonyl)piperidin-4-ones were synthesized in excellent yield (80- 96%) through dehydrohalogenation reaction of 3,5-bis(ylidene)-4-piperidinones with the corresponding alkane sulfonyl chloride in the presence of triethylamine. Antiproliferative properties of the synthesized compounds (dienone/curcumin inspired analogues) were studied by the standard MTT technique. Results: Most of the synthesized compounds revealed antiproliferative properties against HCT116 (colon) and A431 (skin/squamous) cancer cell lines with IC50 values at sub-micromolar level. Compound 36 also exhibited potency against MCF7 (breast) and A549 (lung) cancer cell lines (IC50 = 2.23, 4.27µM, respectively) higher than that of the reference standards (IC50 = 3.15, 5.93µM for 5-fluorouracil and doxorubicin against MCF7 and A549 cell lines, respectively). Cytotoxic properties of the synthesized compounds against non-cancer RPE1 cell line supported the safety profile of the effective agents against normal cells. Molecular modeling (3Dpharmacophore and 2D-QSAR) studies validated the observed bio-properties and explained the parameters governing activity. Inhibitory properties of compounds 27 and 29 (representative examples of the promising antiproliferative agents synthesized) supported their mode of action against topoisomerase IIα Conclusion: The synthesized scaffold is a promising antitumor agent (with special selectivity against colon and skin/squamous cancer cell lines) so, it can be considered for further investigation and development of highly effective hits/leads based on the computational models obtained.

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