DUYỆT THEO

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Tìm kiếm theo: Chủ đề QSAR

Duyệt theo: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
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Kết quả tìm kiếm từ 5 đến 9 trong 9 kết quả
  • BB

  • QSAR studies of BBR analogues against coxsackievirus B1

    • Tác giả: Obadawo, Babatunde Samuel;  Người hướng dẫn: -;  Người tham gia: Asogwa, Uchenna; Ali, Abdualbaset Ahmed (2022)

  • Coxsackievirus group B (CVBs) are common enteroviruses associated with several diseases from etiologically to inflammatory cardiomyopathies and constitute a severe cause of mortality in newborn resulting in severe meningitis, fulminant infection, myocarditis, and encephalitis. While Berberian (BBR) is an effective antivirus and possesses potentials of suppressing CVB replication, Zeng et al. explored a structural modification of BBR by incorporating a substituted primary amine enhance antiviral potency and safety. Based on data set from Zeng et al., we attempted to propose a QSAR model that can predict the bioactivity of unknown compounds as anti-CVB1.
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  • QSAR, molecular docking, and design of novel 4-(N,N-diarylmethyl amines) Furan-2(5H)-one derivatives as insecticides against Aphis craccivora

    • Tác giả: Isyaku, Yusuf;  Người hướng dẫn: -;  Người tham gia: Uzairu, Adamu; Uba, Sani; Ibrahim, Muhammad Tukur; Umar, Abdullahi Bello (2020)

  • A computational study was carried out on a series of twenty compounds of novel 4-(N,N-diarylmethylamines) furan-2(5H)-one derivatives against Aphis craccivora insect. Optimization of the compounds was performed with the aid of Spartan 14 software using DFT/B3LYP/6-31G** quantum mechanical method. Using PaDel descriptor software to calculate the descriptors, Generic Function Approximation (GFA) was employed to generate the model. Model 1 found to be the optimal out of four models generated which has the following statistical parameters; R2 = 0.871489, R2adj = 0.83644, cross-validated R2 = 0.790821, and external R2 = 0.550768. Molecular docking study occurred between the compounds and t...
  • BB

  • Theoretical activity prediction, structure-based design, molecular docking and pharmacokinetic studies of some maleimides against Leishmania donovani for the treatment of leishmaniasis

    • Tác giả: Ugbe, Fabian Audu;  Người hướng dẫn: -;  Người tham gia: Shallangwa, Gideon Adamu; Uzairu, Adamu; Abdulkadir, Ibrahim (2022)

  • Leishmaniasis is a neglected tropical disease caused by a group of protozoan of the genus Leishmania and transmitted to humans majorly through the bite of the female sand fly. It is prevalent in the tropical regions of the world especially in Africa and estimated to affect a population of about 12 million people annually. This theoretical study was therefore conducted in support of the search for more effective drug candidates for the treatment of leishmaniasis. This study focuses on the in silico activity prediction of twenty-eight (28) maleimides, structure-based design, molecular docking study and pharmacokinetics analysis of the newly designed maleimides. All the studied compounds...
  • BB

  • Theoretical investigation and design of some indole derivatives as potent β-glucuronidase inhibitors

    • Tác giả: Ibrahim, Muhammad Tukur;  Người hướng dẫn: -;  Người tham gia: Tahir, Salisu Muhammad; Umar, Abdullahi Bello; Abdulfatai, Usman (2020)

  • Theoretical investigation via QSAR modeling on 30 indole derivatives was performed to build a model which could be used to predict the activity of the indole derivatives. QSAR was carried out using multi-linear regression (MLR) method utilizing genetic function approximation (GFA) to develop the QSAR models. A very high predictive QSAR model was reported based on its statistical fitness with good internal and external validation parameters: R2trng = 0.954942, Qcv2 = 0.925462, R2test = 0.855393, and LOF = 0.042924. Molecular docking on the 30 indole derivatives was also performed to screen and identify the lead compound that would be used as template for designing new indole compounds....