contraceptive activities, molecular docking, molecular dynamics, MM-PBSA, non-covalent interaction and DFT studies of bioactive compounds from . Linn., leaves.

Bioactive molecules from natural sources having contraceptive properties were excellent alternatives for modern hormonal contraceptives. Researchers around the world were working on identifying contraceptive leads targeting the male reproductive system rather than the usual female contraceptives. The lack of proper understanding on male contraceptive protein drug targets leads to insufficient evidence on activities of identified contraceptive compounds.

Synthesis of 3-Methoxy-6- [(2, 4, 6-trimethyl-phenylamino)-methyl]-phenol Schiff base characterized by spectral, in-silco and in-vitro studies.

The structure of the title compound (I) (CHNO) the Schiff base, {3-Methoxy-6-[(2,4,6-trimethyl-phenylamino)-methyl]-phenol} was characterized by H, C NMR, UV-VIS and IR spectroscopic techniques. The crystal structure was determined by X-ray analysis. The compound (I) was crystallized in the Monoclinic space group P2/c, with a = 25.

Crystal structure and Hirshfeld surface analysis of the 1:3 adduct of tetra-aqua-trinitrato-neodymium(III) with 3-amino-1,2,4-triazine.

In the title compound, [Nd(NO)(HO)]·3CHN, neodymium is ten-coordinate with a distorted bicapped square-anti-prismatic geometry formed from six O atoms from three nitrate ions and four O atoms from four coordinated water mol-ecules. The structure also contains neutral 3-amino-1,2,4-triazine mol-ecules which are not coordinated to the central metal atom. The coordinated water mol-ecules and nitrate ions of adjacent complexes are linked by O-H⋯O hydrogen bonds to form cyclic (8) ring motifs, which in turn are further connected hydrogen bonds to generate a sheet-like structure.

Crystal structure and Hirshfeld surface analysis of 2,4-di-amino-6-phenyl-1,3,5-triazin-1-ium 4-methyl-benzene-sulfonate.

In the title mol-ecular salt, CHN·CHOS, the asymmetric unit consists of a 2,4-di-amino-6-phenyl-1,3,5-triazin-1-ium cation and a 4-methyl-benzene-sulfonate anion. The cation is protonated at the N atom lying between the amine and phenyl substituents. The protonated N and amino-group N atoms are involved in hydrogen bonding with the sulfonate O atoms through a pair of inter-molecular N-H⋯O hydrogen bonds, giving rise to a hydrogen-bonded cyclic motif with (8) graph-set notation.

Crystal structure and Hirshfeld surface analysis of 2,4-di-amino-6-methyl-1,3,5-triazin-1-ium tri-chloro-acetate monohydrate.

The asymmetric unit of the title mol-ecular salt, CHN·CClO·HO, coomprises a 2,4-di-amino-6-methyl-1,3,5-triazin-1-ium cation, a tri-chloro-acetate anion and a water mol-ecule of solvation. The protonated N atom of the cation forms a hydrogen bond with a carboxyl O atom of the anion, which also acts as a hydrogen-atom acceptor with the water mol-ecule. The cations form centrosymmetric dimeric units through (8) N-H⋯N bond pairs and are extended into zigzag chains along the -axis direction, also through similar cyclic (8) dual N-H⋯N hydrogen-bonding inter-actions.