The most important aspect of modern chemistry lies in the fact that along with instrumental (physical) methods, computer modelling plays an increasing role in it. The role of molecular modelling in chemistry is quite large, despite the obvious priority of experimental research in this field of natural science. The most significant ones are theoretical results that are impossible, extremely difficult or too expensive to be obtained by experimental means.

The current study was carried out on the extraction, isolation, and identification of phytochemical constituents existing in the Abutilon pannosum and Grewia tenax leaves extract collected from Kachchh region of Gujarat state, India. The main aim of this study was to expose important polar phytochemicals in locally available medicinal plants using LC-Q-TOF-MS analytical techniques. The main analytical tool is liquid chromatography quadrupole time of flight mass spectrometry (LC-Q-TOF-MS) which is one of the most sophisticated and sensitive instruments that gives qualitative as well as quantitative information accurately with respect to constituents present in the sample. The continuous extraction of plant leaves was commenced by Soxhlet extractor utilizing methanol as a solvent. The crude methanolic extracts were inserted in LC-Q-TOF-MS for identification and isolation of useful phytochemicals. The results of phytochemical analysis displayed that there were significant phytochemicals found in methanol extracts of A. pannosum leaves (APL) such as alkaloids, photoproteins, antibioticand in G. tenax leaves (GTL) like alkaloids, photoproteins, glycoside, terpenoids, fatty amides, steroids, fatty alcohols, saponins, flavones, flavonols, steroid etc. Hence, methanolic extract of GTL gives good medicinal activity as compared to the APL.

A greenhouse experiment has been conducted to study the effect of using different wetland substrates that have been compiled on the basis of effluent treatment efficiency. Wetland beds have been prepared with locally available plants, in particular (Phragmites Australis). The effectiveness of the treatment was evaluated on parameters such as biological oxygen demand (BOD), chemical oxygen demand (COD), total Kjeldahl nitrogen (TKN), total suspended solids (TSS) and total phosphorus (TP). The results indicate that nutrient reduction corresponds to lower flow in wetland beds. At the lower flow rate of 2.34 m3/day, the system with plastic supports showed the highest removal efficiencies of BOD, COD, TKN, TSS and TP in percentages of 74.42, 74.9 %, 63.28, 87.49 and 71.29 %, correspondingly.

Generic drugs have increased in their popularity as the cost of their brand counterparts have arisen. Post-marketing testing of some drugs is used to assure quality, efficacy and safety of those drugs made available for public use. This is to give evidence of their effectiveness. This study was undertaken to justify the use of generic substitution of metoprolol, spironolactone and verapamil brands marketed in Tripoli-Libya. This evaluation was achieved through QC tests for hardness, disintegration time and chemical content according to British Pharmacopoeial standards. The results of these tests were found to comply with pharmacopoial range indicating their efficiency to be used as a substituent for brands of higher price.

The reaction of indoles with the complex formed from tertiary cyclic amides and phosphorus oxychloride, followed by basification using sodium hydroxide, was studied. In the case of five member amide rings, 3-(1-alkyl-pyrrolidine-2-ylidene)3H-indoles were obtained but in the case of six and seven member amide rings, ring opening was occurred and amino ketones were obtained.

Generic drugs have increased in their popularity as the cost of their brand counterparts have arisen. Post-marketing testing of some drugs is used to assure quality, efficacy and safety of those drugs made available for public use. This is to give evidence of their effectiveness. This study was undertaken to justify the use of generic substitution of metoprolol, spironolactone and verapamil brands marketed in Tripoli-Libya. This evaluation was achieved through QC tests for hardness, disintegration time and chemical content according to British Pharmacopoeial standards. The results of these tests were found to comply with pharmacopoial range indicating their efficiency to be used as a substituent for brands of higher price.

An improvement to the performance of the bare pencil graphite electrode (PGE) was made by modifying it utilizing p-amino benzene sulfonic acid (p-ABSA), benzo-18-crown-6 and multi-walled carbon nanotubes (CNTs) to detect lead (II) ions in water samples using differential pulse anodic stripping voltammetric technique. The presence of p-ABSA serves as ionic conductor while the good adsorption ability and electrical conductivity of multi-walled CNTs enhanced the sensitivity through increasing the electrochemical active surface area. Furthermore, using benzo-18-crown-6 as a molecular scavenger improved the selectivity for lead (II) ions. After optimizing the experimental and chemical parameters, the proposed electrode demonstrated linearity toward the lead (II) ions in a concentration range of 15-200 µM, and 0.99852 correlation factor at 5 sec accumulation time. The detection and qualification limits were statistically calculated based on ICH guidelines as 5.72 µM and 17.32 µM, respectively. The sensor demonstrated a very good selectivity over heavy metals for instance Zn (II), Fe (III), Cr (III), Cu (II) and Mn (VI). The developed method was adequately applied for the determination of Pb (II) ions in water samples. The results obtained by the current method were compared to the acquired results utilizing ICP-OES. According to the statistical consideration, the two methods were considered identical.

An improvement to the performance of the bare pencil graphite electrode (PGE) was made by modifying it utilizing p-amino benzene sulfonic acid (p-ABSA), benzo-18-crown-6 and multi-walled carbon nanotubes (CNTs) to detect lead (II) ions in water samples using differential pulse anodic stripping voltammetric technique. The presence of p-ABSA serves as ionic conductor while the good adsorption ability and electrical conductivity of multi-walled CNTs enhanced the sensitivity through increasing the electrochemical active surface area. Furthermore, using benzo-18-crown-6 as a molecular scavenger improved the selectivity for lead (II) ions. After optimizing the experimental and chemical parameters, the proposed electrode demonstrated linearity toward the lead (II) ions in a concentration range of 15-200 µM, and 0.99852 correlation factor at 5 sec accumulation time. The detection and qualification limits were statistically calculated based on ICH guidelines as 5.72 µM and 17.32 µM, respectively. The sensor demonstrated a very good selectivity over heavy metals for instance Zn (II), Fe (III), Cr (III), Cu (II) and Mn (VI). The developed method was adequately applied for the determination of Pb (II) ions in water samples. The results obtained by the current method were compared to the acquired results utilizing ICP-OES. According to the statistical consideration, the two methods were considered identical.

Melastomastrum capitatum is a plant whose leaf extract is popularly known for its ability to cure cancer of the ovary in Mambila plateau towns in Nigeria. Apart from the leaves, the root extract has been used to manage various diseases such as bacterial infections, pains, and diabetes. As a result of these health benefits, liver and vital organ damage are often associated with short (acute) or long (subchronic) intake of this plant decoction in traditional medicines. This present study was carried out to determine short and long (subchronic) terms effect of the root aqueous extract for the treatment of diseases especially diabetes by the Fulani tribe in Mambila plateau in Taraba State, Nigeria. Acute and subchronic toxicity studies were carried out following the guidelines stipulated by the Organization for Economic Cooperation and Development (OECD). In the acute toxicity study, a limit test dose of 2000 mg/kg body weight (b.w) of aqueous root extract was administered by oral route into five Swiss albino mice consisting of five groups of one mouse per group. Observations were carefully made for signs of toxicity for the first 4 hours and then once daily for 2 weeks. A lower dose of 300 mg/kg b.w administered to the mice do not show any sign of acute toxicity unlike the higher dose which produced signs such a reddish eyes, itching and restlessness which last only a few minutes of extract administration. Subchronic toxicity study revealed that root extract of the plant is slightly toxic as had shown by results of most of blood parameters investigated such as WBC, PCV, ALT, AST, ALP, serum electrolytes, etc. However, our results showed that root aqueous extract of M. capitatum is well tolerated at the doses investigated as there was no major damage to vital organs like the liver, kidney and heart of the animals. The study therefore showed that the root extract of the plant is safe for use as an ethnomedicinal prescription for diseases in traditional medicine.