The multipolar atom model, constructed by transferring the charge-density parameters from an experimental or theoretical database, is considered to be an easy replacement of the widely used independent atom model. The present study on a new crystal structure of quercetin monohydrate [2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one monohydrate], a plant flavonoid, determined by X-ray diffraction, demonstrates that the transferred multipolar atom model approach greatly improves several factors: the accuracy of atomic positions and the magnitudes of atomic displacement parameters, the residual electron densities and the crystallographic figures of merit. The charge-density features, topological analysis and electrostatic interaction energies obtained from the multipole models based on experimental database transfer and periodic quantum mechanical calculations are found to compare well. This quantitative and comparative study shows that in the absence of high-resolution diffraction data, the database transfer approach can be applied to the multipolar electron density features very accurately.

The current study describes ethnobotanical (EB) and traditional ethnomedicinal (TEMs) uses of medicinal plants (MPs) of Tehsil Samahni area of Azad Jammu and Kashmir, Pakistan. Indigenous inhabitants of the area mostly reside in remote mountainous areas and depend on wild plants for life necessities and treatment of different diseases. This paper presents first quantitative ethnobotanical study describing the popularity level of MPs in indigenous communities by using relative popularity level (RPL) and rank order of priority (ROP) indices. The data of TEMs and EB uses were collected from 200 interviewees consisting of traditional herbal practioners (110) and farmers (90) from study area using structured and semi-structured interview methodology during year 2019. It was found that illiterate peasants have more knowledge and practice of TEMs than other people. A total of 150 plant species belonging to 58 families with botanical and local names, parts used, mode of recipes preparation, administration mechanism and TEMs uses were documented in systematic manner. It was explored that highest number (7.69%) of plants of Moraceae were used in TEMs and followed by species of Asteraceae (6.29%). The ethnobotanical data was analyzed by using quantitative ethnobotanical tools viz: informant consensus factor (ICF), fidelity level (FL), relative frequency of citation (RFC), use value index (UVI), relative importance of plants (RIP), relative populatiry level (RPL) and rank order of popularity (ROP). The leaf ranked first (36.49%) and fruit 2nd (12.07%) being used in TEMs while prevalent use-form was decoction (29.28%), followed by tea (23.05%) and preferably taken as oral (46.66%). ICF analysis proved that diabetes, hypertension, rabies, snake sting and joint pains were the most prevalent occurring infirmities. The highest RFC (0.95) was found for Acacia modesta, followed by Boerhavia procumbens (RFC:0.87) and Berberis lycium (RFC:0.85). The relative importance of MPs was calculated by using UVI and Moringa oleifera showed highest (1.38), followed by Zanthoxylum armatum (1.25) and Withania somnifera (1.24) use-values. High UVI of plants depicts that these species are predominantly used in local health care system. The plants Phyllanthus emblica, Morus macruora, Justicia adhatoda and Melia azedarach depicted high values (1.00) of FL and RPL proving that these taxa are commonly used in indigenous medicines by local inhabitants and have better potential for drug discovery by ethnopharmacological analysis. Out of total, 26 species had more than 50% ROP index and Phyllanthus emblica and Flacourtia indica (ROP = 100) followed by Morus macruora (ROP: 97) were used to cure ‘hypertension and hyperlipidemia’ and ‘cough, chest infection’, respectively. It was found that 30% of total species were previously reported as medicinal while 70% plants were first time reported to be used in TEMs and authenticated by using of quantitative ethnobotanical tools. Ethnopharmacological potential of indigenous plants was confirmed by RIP and RPL indices which had been used to cure one or more body systems and were promulgated in the local herbal medicine system. The research provides clues to screen these plant species by using latest phytochemical and pharmacological analysis for novel drug discovery. This study will also be useful for conservation of bioculture traditional knowledge of indigenous communities and the most important is to conserve medicinal plants of the study area for future generations.

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An extensive survey of Cambridge Structural Database is carried out to study the directionality and stereochemistry of hydrogen bonds with an oxygen acceptor including carbonyl, alcohols, phenols, ethers and esters groups. The results obtained through this survey are correlated with the charge density of these different chemical groups. The electron density of these different oxygen atoms types show striking dissimilarities in the electron lone pairs configuration. Esters and ethers with the CO -C oxygen atom located in an aromatic cycle display merged lone pairs lobes which is not the case when one of the bonded carbon atom has sp 3 hybridization. The positions of the lone pairs in the deformation electron density maps derived from theoretical calculation and from experimental charge density generally agree with the notable exception of phenols and C(sp 3) esters. The experimental studies show generally lone pairs lobes which are closer to each other. Differences are found within COH groups: the two electron lone pairs are slightly closer in phenol oxygen atoms compared to alcohols in theoretical electron densities. In experimental charge densities,