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Arooj, Mahreen,Thangapandian, Sundarapandian,John, Shalini,Hwang, Swan,Park, Jong Keun,Lee, Keun Woo Molecular Diversity Preservation International (MD 2011 INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES Vol.12 No.12
<P>Human chymase is a very important target for the treatment of cardiovascular diseases. Using a series of theoretical methods like pharmacophore modeling, database screening, molecular docking and Density Functional Theory (DFT) calculations, an investigation for identification of novel chymase inhibitors, and to specify the key factors crucial for the binding and interaction between chymase and inhibitors is performed. A highly correlating (<I>r</I> = 0.942) pharmacophore model (Hypo1) with two hydrogen bond acceptors, and three hydrophobic aromatic features is generated. After successfully validating “Hypo1”, it is further applied in database screening. Hit compounds are subjected to various drug-like filtrations and molecular docking studies. Finally, three structurally diverse compounds with high <I>GOLD</I> fitness scores and interactions with key active site amino acids are identified as potent chymase hits. Moreover, DFT study is performed which confirms very clear trends between electronic properties and inhibitory activity (IC<SUB>50</SUB>) data thus successfully validating “Hypo1” by DFT method. Therefore, this research exertion can be helpful in the development of new potent hits for chymase. In addition, the combinational use of docking, orbital energies and molecular electrostatic potential analysis is also demonstrated as a good endeavor to gain an insight into the interaction between chymase and inhibitors.</P>
S· · ·S Interaction in Pd(II) Complexes of Bis(phosphino)oligothiophene with Various Substituents
Arooj, Mahreen,Kim, Kyeong-Hyeon,Kim, Dong-Hwan,Kim, Byung-Sun,Park, Gye-Young,Jeong, Si-Hwa,Shin, Sung-Chul,Park, Jong-Keun Korean Chemical Society 2009 Bulletin of the Korean Chemical Society Vol.30 No.12
Arooj, Mahreen,Thangapandian, Sundarapandian,John, Shalini,Hwang, Swan,Park, Jong K.,Lee, Keun W. Blackwell Publishing Ltd 2012 Chemical biology & drug design Vol.80 No.6
<P>To provide a new idea for drug design, a computational investigation is performed on chymase and its novel 1,4‐diazepane‐2,5‐diones inhibitors that explores the crucial molecular features contributing to binding specificity. Molecular docking studies of inhibitors within the active site of chymase were carried out to rationalize the inhibitory properties of these compounds and understand their inhibition mechanism. The density functional theory method was used to optimize molecular structures with the subsequent analysis of highest occupied molecular orbital, lowest unoccupied molecular orbital, and molecular electrostatic potential maps, which revealed that negative potentials near 1,4‐diazepane‐2,5‐diones ring are essential for effective binding of inhibitors at active site of enzyme. The Bayesian model with receiver operating curve statistic of 0.82 also identified arylsulfonyl and aminocarbonyl as the molecular features favoring and not favoring inhibition of chymase, respectively. Moreover, genetic function approximation was applied to construct 3D quantitative structure–activity relationships models. Two models (genetic function approximation model 1 <I>r</I><SUP>2</SUP> = 0.812 and genetic function approximation model 2 <I>r</I><SUP>2</SUP> = 0.783) performed better in terms of correlation coefficients and cross‐validation analysis. In general, this study is used as example to illustrate how combinational use of 2D/3D quantitative structure–activity relationships modeling techniques, molecular docking, frontier molecular orbital density fields (highest occupied molecular orbital and lowest unoccupied molecular orbital), and molecular electrostatic potential analysis may be useful to gain an insight into the binding mechanism between enzyme and its inhibitors.</P>
Effect of Spore-Forming Probiotics on the Poultry Production: A Review
Khalid, Anam,Khalid, Fatima,Mahreen, Nida,Hussain, Syed Makhdoom,Shahzad, Muhammad Mudassar,Khan, Salman,Wang, Zaigui Korean Society for Food Science of Animal Resource 2022 한국축산식품학회지 Vol.42 No.6
Due to the bad aspects associated with the use of antibiotics, the pressure on poultry production prompted the efforts to find out suitable growth-promoting and disease-preventing alternatives. Although many cost-effective alternatives have been developed, currently, one of the most auspicious alternatives for poultry feed is spore-forming probiotics, which can exert more beneficial effects as compared to normal probiotics, because of their ability to withstand the harsh external and internal conditions which result in increased viability. Many studies have already used spore-forming probiotics to improve different parameters of poultry production. Our laboratory has recently isolated a spore-forming bacterial strain, which has the potential to be used as a probiotic. So, to provide a detailed understanding, the current review aimed to collect valuable references to describe the mechanism of action of spore-forming probiotics and their effect on all the key aspects of poultry production.