CoMFA, CoMSIA, and Molecular Hologram QSAR Studies of Novel Neuronal nAChRs Ligands-Open Ring Analogues of 3-Pyridyl Ether

2005 ◽  
Vol 45 (2) ◽  
pp. 440-448 ◽  
Author(s):  
Huabei Zhang ◽  
Hua Li ◽  
Chunping Liu
Keyword(s):  
Qsar Studies ◽  
Molecular Hologram ◽  
Open Ring

Applications of Bond-Based 3D-Chiral Quadratic Indices in QSAR Studies Related to Central Chirality Codification

2009 ◽  
Author(s):  
Juan Castillo-Garit ◽  
Yovani Marrero-Ponce ◽  
Francisco Torrens ◽  
Ramon García-Domenech ◽  
J. Enrique Rodríguez-Borges
Keyword(s):  
Qsar Studies

3D-QSAR studies on pyrimidine analogues as cyclin-dependent kinase 1 inhibitors

2012 ◽  
Vol 29 (5) ◽  
pp. 438-443
Author(s):  
Hai-bin LUO ◽  
Guo-wen CHEN ◽  
Yong-xian SHAO ◽  
Zhe LI ◽  
Ming LIU ◽  
...  
Keyword(s):  
3D Qsar ◽  
Cyclin Dependent Kinase ◽  
Qsar Studies ◽  
Pyrimidine Analogues

Age and architecture of the largest African Baobabs from Mayotte, France

2020 ◽  
Author(s):  
Adrian Patrut ◽  
Roxana Patrut ◽  
Laszlo Rakosy ◽  
Karl von Reden
Keyword(s):  
Life Cycle ◽  
Radiocarbon Dating ◽  
Cluster Structure ◽  
Radiocarbon Date ◽  
General State ◽  
Adansonia Digitata ◽  
Open Ring ◽  
The Indian Ocean ◽  
Ring Shaped Structure ◽  
Comoro Islands

The volcanic Comoro Islands, located in the Indian Ocean in between mainland Africa and Madagascar, host several thousand African baobabs (Adansonia digitata). Most of them are found in Mayotte, which currently belongs to France, as an overseas department. We report the investigation of the largest two baobabs of Mayotte, the Big baobab of Musical Plage and the largest baobab of Plage N’Gouja. The Big baobab of Musical Plage exhibits a cluster structure and consists of 5 fused stems, out of which 4 are common stems and one is a false stem. The baobab of Plage N’Gouja has an open ring-shaped structure and consists of 7 partially fused stems, out of which 3 stems are large and old, while 4 are young. Several wood samples were collected from both baobabs and analyzed via radiocarbon dating. The oldest dated sample from the baobab of Musical Plage has a radiocarbon date of 275 ± 25 BP, which corresponds to a calibrated calendar age of 365 ± 15 yr. On its turn, the oldest sample from Plage N’Gouja has a radiocarbon date of 231 ± 20 BP, which translates into a calibrated age of 265 ± 15 yr. These results indicate that the Big baobab of Musical Plage is around 420 years old, while the baobab of Plage N’Gouja has an age close to 330 years. In present, both baobabs are in a general state of deterioration with many broken or damaged branches, and the Baobab of Plage N’Gouja has several missing stems. These observations suggest that the two baobabs are in decline and, most likely, close to the end of their life cycle.

Computational Approaches for the Design of Mosquito Repellent Chemicals

2020 ◽  
Vol 27 (1) ◽  
pp. 32-41 ◽  
Author(s):  
Subhash C. Basak ◽  
Apurba K. Bhattacharjee
Keyword(s):  
Computational Design ◽  
Quantitative Structure Activity Relationship ◽  
Computer Assisted ◽  
Quantitative Structure ◽  
Mosquito Repellent ◽  
Computational Approaches ◽  
Qsar Studies ◽  
Computer Assisted Design ◽  
Structure Activity ◽  
Mosquito Repellents

Background: In view of many current mosquito-borne diseases there is a need for the design of novel repellents. Objective: The objective of this article is to review the results of the researches carried out by the authors in the computer-assisted design of novel mosquito repellents. Methods: Two methods in the computational design of repellents have been discussed: a) Quantitative Structure Activity Relationship (QSAR) studies from a set of repellents structurally related to DEET using computed mathematical descriptors, and b) Pharmacophore based modeling for design and discovery of novel repellent compounds including virtual screening of compound databases and synthesis of novel analogues. Results: Effective QSARs could be developed using mathematical structural descriptors. The pharmacophore based method is an effective tool for the discovery of new repellent molecules. Conclusion: Results reviewed in this article show that both QSAR and pharmacophore based methods can be used to design novel repellent molecules.

QSAR Studies of Halogenated Pyrimidine Derivatives as Inhibitors of Human Dihydroorotate Dehydrogenase Using Modified Bee Algorithm

2018 ◽  
Vol 21 (5) ◽  
pp. 381-387 ◽  
Author(s):  
Hossein Atabati ◽  
Kobra Zarei ◽  
Hamid Reza Zare-Mehrjardi
Keyword(s):  
External Validation ◽  
Correlation Coefficients ◽  
Quantitative Structure Activity Relationship ◽  
Molecular Structures ◽  
Dihydroorotate Dehydrogenase ◽  
Pyrimidine Derivatives ◽  
Qsar Studies ◽  
Bee Algorithm ◽  
Test Sets ◽  
Leave One Out

Aim and Objective: Human dihydroorotate dehydrogenase (DHODH) catalyzes the fourth stage of the biosynthesis of pyrimidines in cells. Hence it is important to identify suitable inhibitors of DHODH to prevent virus replication. In this study, a quantitative structure-activity relationship was performed to predict the activity of one group of newly synthesized halogenated pyrimidine derivatives as inhibitors of DHODH. Materials and Methods: Molecular structures of halogenated pyrimidine derivatives were drawn in the HyperChem and then molecular descriptors were calculated by DRAGON software. Finally, the most effective descriptors for 32 halogenated pyrimidine derivatives were selected using bee algorithm. Results: The selected descriptors using bee algorithm were applied for modeling. The mean relative error and correlation coefficient were obtained as 2.86% and 0.9627, respectively, while these amounts for the leave one out−cross validation method were calculated as 4.18% and 0.9297, respectively. The external validation was also conducted using two training and test sets. The correlation coefficients for the training and test sets were obtained as 0.9596 and 0.9185, respectively. Conclusion: The results of modeling of present work showed that bee algorithm has good performance for variable selection in QSAR studies and its results were better than the constructed model with the selected descriptors using the genetic algorithm method.

3D-QSAR Studies of HDAC6 Inhibitors Using Docking-Based Alignment

2017 ◽  
Vol 14 (7) ◽  
Author(s):  
Chunqi Hu ◽  
Liang Hong ◽  
Jun Li ◽  
Wenting Du
Keyword(s):  
3D Qsar ◽  
Qsar Studies
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