Modulation of molecular features metal free organic dyes is important to present sensitizers with competing electronic and optical properties for dye sensitized solar cells (DSSCs). The D-A2-π-A1 design based on phenothiazine skeleton (D) connected benzothiadiazole (A2) linked furan π-spacer acceptor unit cynoacrylic acid (A1) were fabricated examined theoretically possible use as DSSCs. Density functional theory (DFT) time dependent density TDDFT used study the effect additional donors...

Activated carbon produced from pomelo peels (PPAC) was tested for its effectiveness in the removal of malachite green (MG) dye aqueous solution. The PPAC prepared characterized using TGA, BET, FTIR, SEM, pHpzc, Elemental analysis and Boehm titration, respectively. extent adsorption investigated as a function pH, contact time, adsorbate concentration solution temperature. Dye pH dependent, resulting 95.06% at 8.0. Quantum chemical studies suggested that cationic MG possessed minimal molecular...

<title>Abstract</title> Measles is a leading cause of death in children countries with suboptimal vaccination coverage. The disease caused by negative-strand RNA virus called measles virus. It uses receptors to invade cells and later establish infection namely the signalling lymphocyte activation molecule f1 (SLAMF1) nection-4 which expressed lung epithelium. Till date, there no specific drug for treatment measles. Thus, this research work explored twenty (20) bioactive compounds (flavonoids...

Molecular structures, spectroscopic properties, charge distributions, frontier orbital energies, nonlinear optical (NLO) properties and molecular docking simulations were analyzed to examine the bio-usefulness of a series (4-fluorophenyl)[5-(4-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]methanone derivatives.The compounds studied through computational methods. Equilibrium optimization was performed at B3LYP/6-31G(d,p) level theory, geometric parameters, frequency vibration, UV-vis...

Leaf powder of spear grass, otherwise known as Imperata cylindrica (IC), was used to prepare activated carbon. The carbon (ICAC) prepared for the removal Congo red (CR) dye from aqueous solution. Operation parameters such initial concentration, contact time, adsorbent dosage, pH, and temperature were studied in batch systems. Equilibrium attained 150 180 min at lowest highest concentrations, respectively. Maximum adsorption observed pH 3. Quantum chemical studies suggested that protonation...

Considerable attentions have been drawn towards modulation of organic dyes with the goal realizing effectual dye-sensitized solar cells using density functional theory (DFT). In this respect, a series D–A1–A2 containing 2-vinyl-5-(5-vinyl-2-thienyl) thiophene bridged C=S group (A1), 2-Cyano-2-pyran-4-ylidene-acetic acid (A2) and tertiary aromatic amines as donor (D) were designed theoretically investigated for (DSSCs). These simulated DFT time-dependent to calculate their electronic optical...

Great attention is being shifted to Dye-sensitized solar cells because of their structural and electronic tunability, high performance, low cost compared conservative photovoltaic devices. In this work, B3LYP/6-31G** level theory was used study the molecular architecture donor-π-acceptor (D-π-A) type. This contains a series dyes with 2-cyano-2-pyran-4-ylidene-acetic acid (PLTP-dye) 2-cyanoprop-2-enoic (CLTP-dye) units as acceptors; donor groups thiophene-based π-linkers. The properties,...

Several natural products have been of help to humans, and its effect is noticeable in the medicinal world. Soursop with botanical name Annona muricata L. possesses antidiarrhea, anticold fever, antirheumatism, antineuralgia properties. In this work, five selected molecular compounds were studied against type 3 3α-hydroxysteroid dehydrogenase (3α-HSD). Its anticancer activity was investigated using quantum chemical method via Spartan 14 software, docking Discovery studio 2017, AutoDock Tool...

The use of medicinal plants as an alternative mean treating various diseases has drawn the attention several researchers. desire to find lasting solutions epilepsy among humans increases every day. Thus, this work was aimed at investigating potential capacity studied phytochemicals in Alsophila spinulosa against human 4-aminobutyrate-aminotransferase well predict nonbonding interactions involved complexes. In work, ten compounds with biological activities were selected and using molecular...

The continuous havoc wrecked by tuberculosis among humans worldwide remains colossal. In this work, twenty-one (21) 2-(quinoline-4-yloxy)acetamide analogues were observed against Mycobacterium catalase-peroxidase (This enzyme shields bacteria from poisonous drug-like molecules) (PDB ID: 1sj2) using density functional theory method, QSAR study material studio software and docking method via PyMol, AutoDock Tool, Vina Discovery 2017 as well ADMET admetSAR2. Twelve descriptors obtained the...

A class of organic corrosion inhibitors namely; 2,5-bis(4-dimethylaminophenyl)-1, 3, 2,3, 3,2, were investigated at density functional theory (DFT) B3LYP/6-31G** (d,p) level.The calculated molecular descriptors such as the HOMO, LUMO, dipole moment, chemical potential (μ), hardness (ղ), softness (s), global nucleophilicity (N) and average Mulliken charges on nitrogen atoms are discussed in relation to observed inhibitory efficiency for compounds.The developed qualitative structural activity...

A class of organic corrosion inhibitors namely; 2,5-bis(4-dimethylaminophenyl)-1,3,4thiadiazole (DAPT), 2,5-bis(4-dimethylaminophenyl)-1,3,4-oxadiazole (DAPO), 3,5diphenyl-4H-1,2,4-triazole (DHT), 3,5-di(4-pyridyl)-4H-1,2,4-triazole (PHT), 2,5-bis(4aminophenyl)-1,3,4-oxadiazole (PAOX), 3,5-di(4-methylthiophenyl)-4H-1,2,4-triazole (4-MTHT) were investigated at density functional theory (DFT) B3LYP/6-31G** (d,p) level.The calculated molecular descriptors such as the HOMO, LUMO, dipole moment,...

Series of synthesized molecular compounds were considered as anti-breast cancer. The descriptors which describe the microbial activities studied calculated using theoretical approach.The parameters obtained EHOMO (eV), ELUMO dipole moment (Debye), log P, weight (amu), HBA, HBD, Vol and Ovality screened. used to develop QSAR model for prediction experimental inhibition concentration (IC50) SPSS Gretl software packages multiple linear regression (MLR) MATLAB artificial neural network...

In this work, ten molecular compounds were optimised using density functional theory (DFT) method via Spartan 14. The obtained descriptors used to develop quantitative structural activities relationship (QSAR) model Gretl and Matlab software the similarity between predicted IC50 observed was investigated. Also, docking study revealed non-bonding interactions studied receptor. ligands brain cancer protein (PDB ID: 1q7f) Adsorption, distribution, metabolism, excretion toxicity (ADMET) properties also

The high pathogenic nature of the Middle East Respiratory coronavirus (MER) and associated fatality rate demands an urgent attention from researchers. Because there is currently no approved drug for management disease, research efforts have been intensified towards discovery a potent treatment disease. Papain Like protease (PLpro) one key proteins involved in viral replication. We therefore docked forty-six compounds already characterized Azadirachta indica, Xylopia aethipica Allium cepa...

Data from eight 1,2,4-thiadiazole-1,2,4-triazole derivatives were used to observe the anti-epidermal growth factor receptor kinase activities of analogues thereby reducing human lung cancer. The software achieve this work Spartan 14, Pymol, mgltools_win32_1.5.6, Auto dock vina and biovia2019.ds2019client. Also, developed QSAR model was using screened descriptors so as inspect closeness between experimental IC50 predicted IC50. More so, binding affinity - epidermal complexes molecular docking...

Concerned organizations and individuals are fully engaged in seeking appropriate measures towards managing Severe Acute Respiratory Syndrome Coronavirus 2 (SAR-CoV-2) infection because of the unprecedented economic health impact. SAR-CoV-2 Main protease (SARS-CoV-2 Mpro) is unique to survival viability virus. Therefore, inhibition Mpro can block viral propagation. Thirty (30) derivatives were built by changing glucosides Meta para position quercetin isohamnetin. Molecular docking analysis...