In Silico study for investigating and predicting the activities of 7-Hydroxy-1,3-dioxo-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-4-carboxylate Derivatives as Potent Anti-HIV Agents

Ahanonu SAVİOUR; Gideon Adamu SHALLANGWA; Adamu UZAİRU

doi:https://doi.org/10.33435/tcandtc.624156

Makale detayları

In Silico study for investigating and predicting the activities of 7-Hydroxy-1,3-dioxo-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-4-carboxylate Derivatives as Potent Anti-HIV Agents

Yazarlar:

Ahanonu SAVİOUR | Gideon Adamu SHALLANGWA | Adamu UZAİRU

Yayıncı:

Koray SAYIN

Ana Başlıklar:

Kimya mühendisliği

Dergi:

Turkish Computational and Theoretical Chemistry 2020 Vol.4 Issue 2, pp.49-58

Belge Tipi:

Makale

Yayın Tarihi:

12/2020

Belge Dili:

İngilizce

Document ID (Org No.):

2000628396

Sıklık:

Üç Yıllık

eISSN:

2602-3237

pISSN:

2587-1722

DOI:

https://doi.org/10.33435/tcandtc.624156

Özet:

 


In this study a QSAR was carried out on a data set of 7-Hydroxy-1,3- dioxo-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-4-carboxylate Derivatives to investigate their activities  on HIV-1. Genetic Function Algorithm(GFA) and Multi Linear Regression Analysis (MLRA) were used to select the optimum descriptors and to generate the correlation QSAR model that relate their activities  against HIV with the molecular structures of the derivatives. After the internal validation, the model was found to have a squared correlation coefficient (R2) of 0.9334, adjusted squared correlation coefficient (R2adj) of 0.9134 and leave one out cross validated coefficient (LOO- Q2cv) value of 0.8604. The external validation (R2pred) set used for confirming the predictive power of the model  was 0.8935. Y randomization value of 0.6463 was used to confirm the robustness of the model. The robustness and stability of the model obtained by validation of the test set also  confirmed that the model can be used to design and synthesize other 7-Hydroxy-1,3-dioxo-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-4-carboxylate Derivatives with improved Anti- HIV activities.

.

Makale detayları

In Silico study for investigating and predicting the activities of 7-Hydroxy-1,3-dioxo-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-4-carboxylate Derivatives as Potent Anti-HIV Agents

Yazarlar: Ahanonu SAVİOUR | Gideon Adamu SHALLANGWA | Adamu UZAİRU

Yayıncı: Koray SAYIN

Ana Başlıklar: Kimya mühendisliği

Dergi: Turkish Computational and Theoretical Chemistry 2020 Vol.4 Issue 2, pp.49-58

Belge Tipi: Makale

Yayın Tarihi: 12/2020

Belge Dili: İngilizce

Document ID (Org No.): 2000628396

Sıklık: Üç Yıllık

eISSN: 2602-3237

pISSN: 2587-1722

DOI: https://doi.org/10.33435/tcandtc.624156

Sayı

Yazarlar:

Ahanonu SAVİOUR | Gideon Adamu SHALLANGWA | Adamu UZAİRU

Yayıncı:

Koray SAYIN

Ana Başlıklar:

Kimya mühendisliği

Dergi:

Turkish Computational and Theoretical Chemistry 2020 Vol.4 Issue 2, pp.49-58

Belge Tipi:

Makale

Yayın Tarihi:

12/2020

Belge Dili:

İngilizce

Document ID (Org No.):

2000628396

Sıklık:

Üç Yıllık

eISSN:

2602-3237

pISSN:

2587-1722

DOI:

https://doi.org/10.33435/tcandtc.624156