Conceptual DFT study of the chemical reactivity of four natural products with anti-sickling activity

Abstract

Theoretical reactivity indices based on the conceptual density functional theory were computed to investigate the reactivity of four anti-sickling plant-isolated terpenes: betulinic acid, betulinic acid acetate, friedelan-3-one, and ursolic acid. Herein, global reactivity indices such as the HOMO energy, electronic chemical potential, hardness, and electrophilicity and the local reactivity descriptors like Fukui functions, dual descriptors, and molecular electrostatic potentials for the anti-sickling agents are discussed. The binding energies of water on the most active site are in between − 19 and − 6 kcal/ mol at B3LYP/6-31G(d). A molecular docking of anti-sickling agents and deoxyhemoglobin including binding energies, hydrogen bond distances and pictorial representation of viable docked poses revealed that betulinic acid and ursolic acid are the most potent molecules with a common binding site.

Identification of potential inhibitors of SARS-CoV-2 main protease from Aloe vera compounds: A molecular docking study

“…4 a , the complexes between ligands and the receptor are mainly stabilized by hydrogen bonds involving O—H and C O groups where the ligand can act simultaneously as donor and acceptor [36] . However, other interactions like dispersion forces [37] , π-π interactions [38] , and hydrophobic interactions [39] contribute to the stability of the complexes ( Fig. 4 b ).…”

Exploring the active constituents of Oroxylum indicum in intervention of novel coronavirus (COVID-19) based on molecular docking method

“…3 and Table 1 ). Also, stability of complexes are directed by dispersion forces (Trujillo and Sánchez-Sanz 2016 ), π–π interactions(Kasende et al 2017 ), and hydrophobic interactions (Muya et al 2019 ) types of interactions. It is the interaction (both lipophilic and H-bonds) between polar amino acid and hydrophobic residues are responsible to inhibit COVID-19 M pro (Figs.…”

“…3 and Table 1). Also, stability of complexes are directed by dispersion forces (Trujillo and Sánchez-Sanz 2016), π-π interactions (Kasende et al 2017), and hydrophobic interactions (Muya et al 2019) types of interactions. It is the interaction (both lipophilic and H-bonds) between polar amino 7 13 19 25 31 37 43 49 55 61 67 73 79 85 91 97 103 109 115 121 127 133 139 145 151 157 163 169 175 181 187 193 199 205 211 217 223 229 235 241 247 253 259 265 271 277 283 289 295 acid and hydrophobic residues are responsible to inhibit COVID-19 M pro (Figs.…”

Mineral Content and Antisickling Activity of Annona senegalensis, Alchornea cordifolia and Vigna unguiculata Used in the Management of Sickle Cell Disease in the Kwilu Province (Congo, DR)

“…It was postulated that these bioactive compounds could interact with hemoglobin S and then compete with the polymerization of this abnormal hemoglobin that conducted to the sickling of drepanocytes [8], [12].…”

“…Recently our research team showed that some medicinal plants used in Congolese Traditional Medicine have in vitro antisickling activity [8], [9], [10]. Anthocyanins and organic acids and their derivatives were found to be most active phytochemicals [11], [12]. But few works are done on the composition of mineral elements of these plants in order to evaluate their possible effect on sickle cell disease.…”