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Nine heterocyclic compounds were investigated using density functional theory, molecular operating environment software, material studio, swissparam (Swiss drug design) software. In this work, the descriptors generated from the optimized compounds proved to be efficient and explain the level of reactivity of the investigated compound. The developed quantitative structure activity relationship (QSAR) model was predictive and reliable. Also, compound 9 proved to be capable of inhibiting Mt-Sp1/Matriptase (pdb id: 1eax) than other examined heterocyclic compounds. Target prediction analysis was carried out on the compound with highest binding affinity (Compound 9) and the results were reported.

In this work, the biochemical activities of seven cyclic peptides were investigated using the insilico approach. The materials used in this work were Spartan 14 for quantum chemical analysis, molecular operating environment software for molecular docking and ADMETSAR 2.0 for pharmacokinetic investigation. The calculated features obtained for each compound were explored and it was observed that the molecules used in this research have potential anti-human insulin-degrading enzyme activities. Also, (3S,6S,9S)-9-((R)-1-(benzyloxy)ethyl)-6-methyl-3-(4-methylphenethyl)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone (compound 2) with highest binding affinity (−7.95349026 kcal/mol) possess utmost ability to inhibit human insulin-degrading enzyme (PDB id: 2g56) than other investigated compounds and acarbose (referenced compound). The pharmacokinetic analysis for compound 2 was examined and compared to the predicted report for the referenced compound.

We investigated the effect of both electron donating group and e//lectron withdrawing group on biological activity of pyrimidine-based compounds as metalloproteinase-7 inhibitors and predicting a library of drug-like compounds with potent cytotoxicity using in silico approach. The selected compounds were optimized and subjected to both docking as well as absorption, distribution, metabolism, excretion and toxicity (ADMET) analyzes. We observed that the addition of electron withdrawing group (–CF3) to the predicted pyrimidine-based compound induced a radical improvement in the hydrogen bond strength with Leu181 and Ala182 in matrix metalloproteinase-7. Also, communal orientation of 2-mercapto-4-(3-(trifluoromethyl)phenyl)-6-((4-(trifluoromethyl)phenyl)amino) pyrimidine-5-carbonitrile (PC10) and matrix metalloproteinase-7 showed improved binding tendency with calculated binding affinity value of -10.2 kcal mol−1 than other studied compounds. Our findings may open door for the design and development of library of efficient pyrimidine-based drug-like compounds as potential anti-cancer agents.

Schistosomiasis remains one of the severe ailments that affect both man and woman in South Africa. It is caused by blood fluke, and the rate at which it causes death is alarming in some areas of America, Asia as well as in African countries. It is a neglected tropical disease (NTD) with grave impact on social and economic situation of countries with low sanitation awareness. Thus, the search for lasting solution to this menace, has drawn the attention of many global researchers using phytochemicals from Scilla natalensis via in silico approach. The studied compounds were optimized using Spartan 14. Docking study was executed via Pymol, Autodock tool, Auto dock vina and discovery studio. Compound 9 with –8.2 kcal mol–1 and –9.4 kcal mol–1 as binding affinity proved to possess highest ability to inhibit glutathione S-transferase and thioredoxin-glutathione reductase than other compounds. Also, ADMET properties for compound 9 and praziquantel were explored and reported. Our findings may open the door for the design of novel drug-like molecules with better efficiency.

Lung carcinoma (LC) is responsible for almost one-third of all cancer fatalities worldwide. Tetrahydroquinoline is an organic molecule that is the semi-hydrogenated derivative of quinoline and could be found in several naturally occurring compounds such as flindersine, oricine etc. Some tetrahydroquinoline derivatives with pyrazole and hydrazide moieties were evaluated in silico against A549 (human lung cancer cell lines). The quantitative structural-activity relationship (QSAR) model created was statistically significant with validation metrics of R2 (0.9525), R2adj (0.9314), and CV.R (0.9719). The molecular docking analysis revealed that compound C14 demonstrated the best binding affinity towards the studied protein with binding affinity value of –10.1 kcal mol–1 (4LRM). This is in accordance with the experimental result (IC50 = 0.69). The factors observed for ADME&T correlated well with the factors observed for the referenced drug. This study indicates that compounds C1 and C9 can be further developed as anti-epidermal growth factor receptor (EGFR) compounds. Thus, our findings may open door for the design and development of library of efficient Tetrahydroquinoline-based drug-like compounds as potential anti-LC agents.

The angiotensin converting enzyme inhibiting activity of linear rgd-containing peptides was investigated using in silico approach. The synthesized compound (parent compound) using experimental approach as well as its derivatives was subjected to computational examination using appropriate software. The investigated compounds were optimized using Spartan 14 while the docking study was executed via Pymol, AutoDock Tool, AutoDock Vina and discovery studio. The descriptors obtained (2D and 3D) were screened and the descriptor with highest capacity (squared correlation coefficient) was correlated to the calculated binding affinity. More so, the docking analysis was performed on the investigated linear rgd-containing peptides and angiotensin converting enzyme (PDB ID: 3nxq) via docking software and the resulted scoring and the types of the interaction observed were presented. Furthermore, (S)-dimethyl 2-(2-((S)-2-((R)-1-((S)-2-((S)-2-((S)-3-(4-chlorophenyl)-2-(1,3-dioxoisoindolin-2-yl)propanamido)-4-(methylthio)butanamido)-4-methylpentanoyl)pyrrolidine-2-carboxamido)-5-(3-((2,2,4,5,7-pentamethyl-2,3-dihydrobenzofuran-6-yl)sulfonyl)guanidino)pentanamido)acetamido)succinate (AB5) (compound with lowest binding affinity) and metformin were subjected to ADMET analysis and the resulted outcome were reported appropriately.

Ferrous oxide nanoparticles (IONPs) formed from plant materials have been considered as chemically friendly materials and have offered extensive applications. The distinctive features of IONPs, such as biocompatibility, low toxicity, catalytic behavior and multi reaction mechanism, have embodied them as good candidate for several biomedical applications. However, the synthesis of IONPs using plant extracts is gaining high popularity and recommendations because plant extracts could act as reducing and stabilizing agents during the process of synthesis. Furthermore, the biological method of synthesizing IONPs using plant extract offer some benefits, such as being simple, economic, environmentally friendly and require less energy when compared with both physical and chemical methods of synthesis. Hence, this review significantly summarized the synthesis, optimum conditions and characterization techniques involved in the synthesis of IONPs using several plant extracts. Consequently, comprehensive information about the applications of green synthesized IONPs as antimicrobial and anticancer therapeutic agents were well presented. The effectiveness of IONPs in environmental treatment of effluent containing dyes and other toxic agents were also properly discussed.

The advent of antibiotic resistance and the growth of new strains of bacteria are of great concern to the world health sectors. Effective treatment of the infections caused by these human pathogens call for designing and development of new drugs with better efficiency. This study aimed at investigating the antibacterial activity of Moringa oleifera seed extract against some bacteria strains. The phytochemical and antibacterial activities of Moringa oleifera seed extract against both Gram-positive and Gram-negative bacteria were conducted using standard methods. The phytochemical analysis of the studied seed extract revealed the presence of alkaloids, tannins, saponins, phenols and flavonoids as secondary metabolites. The obtained result from the antibacterial study indicated that the extract exhibited high inhibition zones against all bacteria strain studied. Also, four molecular compounds from Moringa oleifera seed were selected based on their percentage yield and were optimized using density functional theory and they were used against five bacterial cell lines. It was observed that kaempferol and quercetin inhibited Escherichia coli. Kaempferol inhibited Klebsiella pneumonia, Pseudomonas aeruginosa, and Streptococcus pneumonia while Quercetin showed highest inhibition against Staphylococcus aureus when compared with other compounds. This showed the effectiveness of Moringa oleifera seed in eradicating some infections caused by bacteria.

Abstracts: Diabetes mellitus remains one of the dreaded diseases that affect both man and woman. It also causes a disorder which incapacitates human body from producing and exhausting insulin. In this work, in silico method was used to explore the anti-angiotensin converting enzyme activities of selected phytochemicals obtained from Cucurbita pepo L. The optimization of the phytochemicals obtained from Cucurbita pepo L. resulted to series of descriptors which exactly describe anti-angiotensin converting enzyme activities of Cucurbita pepo L.. Also, 3-[(Z)-3-(3,4-dihydroxyphenyl)prop‑2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid (Compound 3) with -7.7 kcal/mol proved to have better tendency to inhibit angiotensin converting enzyme than compound 1,2,4–8 as well as the referenced drug (Metformin) thereby dowregulating diabetes. The ADMET (absorption, distribution, metabolism excretion and toxicity) were examined and reported.

This study present the solid state synthesis of Copper (II) and Nickel (II) Complexes of Rhodanine with molecular formula [Cu(HRD)2(CH3COO)2] represented as 1a and [Ni(HRD)2(NO3)2] (HRD = C3H3NOS2) represented as 2a. It was synthesized by mechanochemical grinding of stoichiometric amount of Rhodanine with inorganic salts (Cu(CH3COO)2·H2O) and Ni(NO3)2·6H2O in ratio 1:1 via an analytical mortar and pestle without solvent. However, the solvent based approach for the synthesis of Copper (II) and Nickel (II) Complexes of Rhodanine involve the use methanol at room temperature. The complexes were characterized via elemental analysis, TLC, FT-IR, UV–visible, AAS, spectroscopies, conductivity measurement and PXRD patterns. The spectroscopic and analytical data obtained from the two methods are almost identical. The PXRD patterns of the product obtained from the solid state approach showed a close match with that of the solvent-based product. The complexes showed new peaks which established the occurrence of a new phase. The antibacterial activities of the complexes were higher than the parent ligands. This suggested that the antimicrobial efficacy of these drugs could be improved by chelation. The solid based synthesis of these complexes was faster, required less energy and produce better yield when compared with the solvent based method.

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 tuberculosis catalase-peroxidase (This enzyme shields bacteria from poisonous drug-like molecules) (PDB ID: 1sj2) using density functional theory method, QSAR study using material studio software and docking method via PyMol, AutoDock Tool, AutoDock Vina and Discovery studio 2017 as well as ADMET study via admetSAR2. Twelve descriptors were obtained from the optimized compounds which were used to develop valid QSAR model. More so, the binding affinity between 2-(quinoline-4-yloxy)acetamide analogues and Mycobacterium tuberculosis catalase-peroxidase (PDB ID: 1sj2) via docking method were reported. ADMET properties of some selected compounds were also examined.

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 1,2,4-thiadiazole-1,2,4-triazole analogues thereby reducing human lung cancer. The software used to achieve this work were Spartan 14, Pymol, mgltools_win32_1.5.6, Auto dock vina and biovia2019.ds2019client. Also, the developed QSAR model was developed using the screened descriptors so as to inspect the closeness between the experimental IC50 and the predicted IC50. More so, the binding affinity from 1,2,4-thiadiazole-1,2,4-triazole derivatives - epidermal growth factor receptor kinase complexes using molecular docking approach were reported. Also, the ADMET properties for selected compounds and proposed compounds with better binding affinity were reported.

Nanotechnology and nanoscience are gaining remarkable attention in this era due to their distinctive properties and multi applications. Gold nanoparticles (AuNPs) is one of the most relevant metal nanoparticles with enormous applications in various field of research and industries. The demand for AuNPs is increasing rapidly. Extensive awareness has been allotted to the development of novel approaches for the synthesis of AuNPs with quality morphological properties using biological sources due to the limitations associated with the chemical and physical methods. Several factors such as contact time, temperature, pH of solution media, concentration of gold precursors and volume of plant extract influences the synthesis, characterization and applications of AuNPs. Characterization of synthesized AuNPs is important in evaluating the morphological properties of AuNPs since the morphological properties of AuNPs affect their potential use in various applications. This review highlights various methods of synthesizing AuNPs, parameters influencing the biosynthesis of AuNPs from plant extract, several techniques used for AuNPs characterization and their potential in bioremediation and biomedical applications.

The great interest attached to Copper nanoparticles (CuNPs) are traceable to its distinctive properties such as rigidity, high yield strength, high surface-to-volume ratio, hardness, flexibility and ductility. CuNPs have shown several applications such as catalytic, antiviral, antibacterial, anti-inflammatory, antioxidant, and antifungal activities. Recently, Cu-NPs has gain a lot of importance comparable with gold and silver in several fields, it also offer additional benefit of been cheaper. The biosynthesis of Cu-NPs has been recommended as a valuable substitute to both the physical and chemical methods because its ecofriendly, relative cheap and entails easy process. The synthesis of Cu-NPs from plant extracts had gained significant attention over the years and its massive contribution to numerous industries and institutes is alarming. This review present a detailed report on eco-friendly methods for Cu-NPs synthesis and also highlighted factors influencing the synthesis of Cu-NPs from plant sources. The characterization techniques needed for Cu-NPs analysis are well discussed. Detailed benefits of phyto-synthesized Cu-NPs in biomedical field, agricultural section and environmental control are comprehensively discussed.

Recent development in nanoscience and nanotechnology has contributed to the wide applications of metal and metal oxides nanoparticles in several field of sciences, research institutes and industries. Among all metal oxides, copper oxide nanoparticles (CuONPs) has gained more attention due to its distinctive properties and applications. The high cost of reagents, equipment and environmental hazards associated with the physical and chemical methods of synthesizing CuONPs has been a major setback. In order to puffer solution to the aforementioned challenges by reducing environmental pollution and production of cheaper nanoparticles with good properties and efficiency, this review focus on collection of comprehensive information from recent developments in the synthesis, characterization and applications from previous scientific findings on biological method of synthesizing CuONPs due to the acclaimed advantages of been cheap, environmentally friendly, convenient and possibility of been scale up in into large scale production reported by numerous researchers. Our finding also support the synthesis of CuONPs from plant sources due to relative abundance of plants for the production of reducing and stabilizing agents required for CuONPs synthesis, potential efficiency of plant biomolecules in enhancing the toxicity effect of CuONPs against microbes, prevention of environmental pollution due of nontoxic chemicals and degradation effectiveness of CuONPs synthesized from plant sources. Furthermore, this study provide useful information on the rapid synthesis of CuONPs with desired properties from plant extracts.

The delinquent peril of bacterial infections affecting human kind is becoming unbearable. This study was embarked on to investigate the antimicrobial activity of biosynthesized silver nanoparticles (AgNPs) using Garcinia kola bark extract against some bacteria strains. Fresh barks of Garcinia kola were obtained from the “Gbeleju” farm land in Irele town in Ondo state region of Nigeria. Exactly 0.4 g of previously pulverized bark of Garcinia kola was immersed into 20 mL of distilled water and heated at 60–70°C for 10 minutes yielding the extract. The biosynthesized nanoparticle was characterized with UV spectroscope, Fourier infrared spectroscope (FTIR), transmission electron microscope (TEM), and energy dispersive X-Ray analyzer (EDX). Then, 0.2 g of the silver nanoparticles was dissolved in 2 ml of water to yield 100 mg/ml of the stock solution which was further diluted for the antibacterial analysis via the disc diffusion method. The result obtained from the analytical characterization of the biosynthesized silver nanoparticles revealed a spherical particle shape, particle size in the range of 12.23 to 27.90 nm with an average size of 20.07 nm via TEM analysis. The FTIR analysis confirmed the presence of -OH functional group for the stabilization of the silver nanoparticles formed due to the broad peak at wavelength 3324.52 and 3344.21 cm−1. The EDX analysis revealed carbon, nitrogen, oxygen, aluminum, potassium, copper, and silver as the elements present in the nanoparticles. Results obtained from the antibacterial screening of the biosynthesized AgNPs showed inhibitory potential that are capable of obstructing the growth of the test bacteria. This investigation ascertained the biosynthesized AgNPs as a remedy for curing bacterial infections and also a promising source for novel antibacterial agent.

Developments in nanotechnology and natural product research toward the search for novel antibacterial agents have drawn the interest of many scientists to the synthesis of silver nanoparticles (AgNPs) from natural product (especially plants) due to its numerous benefits over other methods of synthesis such as been easy, economical, convenient, and environmental friendly. Aside from the aforementioned advantages, the synthesis of AgNPs from medicinal plant has been reported as the best approach of synthesizing AgNPs with great biological activities due to the numerous biomolecules found in plants. Recently, the number of researches toward the improvement of the yield, morphological properties, analytical techniques, and the development of optimal conditions and exact mechanism for synthesizing AgNPs from plants have been increasing tremendously. In this review, we present a comprehensive report on the recent development in the synthesis, optimization conditions, mechanism, and characterization techniques of AgNPs synthesized from plant extracts. Furthermore, a thorough discussion on the recent advances in the application of AgNPs synthesized from plant as therapeutic agent against bacterial infections was made.