Theoretical and experimental studies on anticancer drug mitoxantrone

The file attached to this record is the author's final peer reviewed version. The Publisher's final version can be found by following the DOI link.Mitoxantrone (MX) is an important antineoplastic drug used for treatment of different types of cancer with lower side effects. The purpose of this study is to shade more light on the mechanism of interaction between MX and biological molecules. This study would result in drug design and development. Molecular structure was computed at the B3LYP/6-31 + G(d) level. All possible intramolecular hydrogen bonding interactions were considered and calculated at the same level. Five conformers of MX were located and computed to lie in the energy range 0.000–48.495 kcal/mol. Molecular reactivity of MX towards biological systems was explored using condensed molecular descriptors, Fukui functions of electrophilic, nucleophilic and free radical attack. Molecular docking studies for the inhibition of CDK2 and DNA binding were carried out to explore the anticancer potency of MX. The role of charge transfer binding in the interaction of MX with biological molecules was investigated via studying the ability of MX to act as a charge transfer acceptor with known donors using NMR spectroscopy. Charge transfer complex formation was confirmed by proton chemical shift and stability constants were measured from the NMR chemical shift data. Stability constants of MX with donors, phenylene diamine, hexamethyl benzene and pyrene are 4.178, 2.527 and 1.240 M-1 respectively

Characterizing soil properties of lowland and hill dipterocarp forests at Peninsular Malaysia.

A study was conducted to characterize soil properties of a rehabilitated-degraded forestland and an adjacent natural forest in two major forest types, representing the lowland and hill-dipterocarp forests at Bidor and Kinta Forest Reserves, respectively. Twelve soil profiles were dug at both sites. At Bidor site, the soil profiles were under rehabilitated secondaiy forests (B1 and B2), an abandoned Acacia mangium plantation (B3 and B4) and natural forests (B5 and B6) of lowland dipterocarp. However, at Kinta site, the soil profiles were located in differing topography: rehabilitated secondaiy forests at 450 m (K1 and K2), rehabilitated secondaiy forests at 550 m (K3 and K4) and natural forests at 650 m (K5 and K6) above sea level. The effect of rehabilitating the forests could be seen by the accumulation of organic matter in the uppermost layer, which was assumed to be at an intermediate stage of mineralization. The soil morphology in natural forests of Bidor site exhibited a thicker and darker upper horizon than that of the rehabilitated sites, whereas, those at Kinta site had pronounced soil color in the upper horizon, though to come from decomposition of organic matter. The soils were very acid (pH <5.5), having low activity clay resulting in low (<16 cmol c kg -1) Cation Exchange Capacity (CEC), available P (Av. P), total nitrogen and exchangeable bases, but high in exchangeable Al. High exchangeable A1 was the main cause of soil acidity. The main source of negative charge was the organic matter which affected the CEC, Points Zero Salt Effect (PZSE) and op values. The soils were considered as strongly weathered, devoid of 2:1 type clay minerals. Kaolinite and gibbsite dominated the clay fraction of the soils at both sites. It is recommended that soil characteristics be taken into consideration prior and during the rehabilitation of degraded forestland in tropical rainforests

Characterizing Soil Properties of Lowland and Hill Dipterocarp Forests at Peninsular Malaysia

A study was conducted to characterize soil properties of a rehabilitated-degraded forestland and an adjacent natural forest in two major forest types, representing the lowland and hill-dipterocarp forests at Bidor and Kinta Forest Reserves, respectively. Twelve soil profiles were dug at both sites. At Bidor site, the soil profiles were under rehabilitated secondary forests (B1 and B2), an abandoned Acacia mangium plantation (B3 and B4) and natural forests (B5 and B6) of lowland dipterocarp. However, at Kinta site, the soil profiles were located in differing topography: rehabilitated secondary forests at 450 m (K1 and K2), rehabilitated secondary forests at 550 m (K3 and K4) and natural forests at 650 m (K5 and K6) above sea level. The effect of rehabilitating the forests could be seen by the accumulation of organic matter in the uppermost layer, which was assumed to be at an intermediate stage of mineralization. The soil morphology in natural forests of Bidor site exhibited a thicker and darker upper horizon than that of the rehabilitated sites, whereas, those at Kinta site had pronounced soil color in the upper horizon, though to come from decomposition of organic matter. The soils were very acid (pH <5.5), having low activity clay resulting in low (<16 cmolc kg-1) Cation Exchange Capacity (CEC), available P (Av. P), total nitrogen and exchangeable bases, but high in exchangeable Al. High exchangeable Al was the main cause of soil acidity. The main source of negative charge was the organic matter which affected the CEC, Points Zero Salt Effect (PZSE) and σp values. The soils were considered as strongly weathered, devoid of 2:1 type clay minerals. Kaolinite and gibbsite dominated the clay fraction of the soils at both sites. It is recommended that soil characteristics be taken into consideration prior and during the rehabilitation of degraded forestland in tropical rainforests