Evaluation of Natural Antimicrobial Substances Blend as a Replacement for Antibiotic Growth Promoters in Broiler Chickens: Enhancing Growth and Managing Intestinal Bacterial Diseases.

In recent years, commercial use of antibiotic growth promoter (AGP) has restrictions due to drug resistance against intestinal pathogenic bacteria: Escherichia coli, Salmonella, and Clostridium perfringens. Currently there is no single non-antibiotic treatment approach that is effective against intestinal illnesses in broiler chicken. Hence, present study aimed to analyze efficacy of blend of natural antimicrobial substances (probiotics, prebiotics, organic acids, and essential oils blend named as AGPR) as replacers of AGPs (BMD and CTC) for promoting growth and controlling bacterial diseases in aforementioned three microbes challenged broiler chickens. Effects of treatments (5) and microbes (3) on growth and health performances in experimental birds were analyzed using two factorial ANOVA. Health performance like pathogen loads, morbidity and mortality was considerably reduced by AGPR. Similarly small intestine villi morphometry, nutrition utilization, serum immune response, and carcass yield, was improved significantly by AGPR equivalent to AGPs. Further, growth performance like body weight gain, feed efficiency was also improved by AGPR compared to control but, non-significantly. Among three microbes, E. coli infections had higher morbidity and mortality rates. It was concluded that AGPR blend could be used to improve growth and control the intestinal bacterial infections in broiler chickens as an alternative for AGPs.

Understanding the impact of halogen functional group (Br, Cl, F, OH) in amprenavir ligand of the HIV protease.

We focused our attention towards the most dreadful disease that threatens the mankind of 20th century - Acquired immunodeficiency syndrome (AIDS), caused through the human immunodeficiency virus (HIV) and a sexually transmitted infection (STI). In this study, our foremost interest was to identify the potency and stability of HIV ligand- Amprenavir (APV) and its modelled functional group (Br, Cl, F, CF3, CH3, NH2) ligands through halogen and hydrogen bond contact, which will have a clear portrait on the structure activity of protein ligand interactions. This will assist chemist in synthesizing novel APV ligands, which are expected to inhibit the activity of HIV-1 protease enzyme. The binding strength of Amprenavir ligand with interacting hinge region amino acid side chains: Isoleucine (ILE 147, 150, 184), Valine (VAL 82), Alanine (ALA 28), Aspartic acid (25, 30, 125, 130) and Glycine (GLY 127, 149) were understood through interaction energy calculations at HF, B3LYP, M052X, MP2 level of theories for different basis set (6-311 G**, LANL2DZ). The present work will reveal an understandable picture about the halogen and hydrogen bond interaction that grip the contact of ligand and amino acids in the hinge region. Overall the Halogen atom (Br, Cl, F) functional groups improved the binding strength of APV in HIV protease; which provide a new novel path for the functional group preference on the ligand that enclose perfectly with the amino acid in the hinge region.Communicated by Ramaswamy H. Sarma.

Rising trend on the halogen and non-halogen derivatives (Br, Cl, CF3, F, CH3 and NH2) in ruminal ß-d-Xylopyranose - a quantum chemical perspective.

The utmost aim of the current study is to find significance of the binding affinity in the halogen and non-halogen derivatives: Br, Cl, CF3, F, CH3 and NH2 of ß-d-Xylopyranose with the hinge region amino acids of ruminant-ß-glycosidase. The interaction energy analysis was carried out in detail through various density functional studies as M062X/def2-QZVP, M062X/LANL2DZ, B3LYP/LANL2DZ and M06HF/LANL2DZ level of theories. The total interaction energy of halogen derivatives: Br, Cl, F and CF3 are -618.21, -599.00, -720.45 and -553.08 kcal/mol respectively, and non-halogen derivative: amine group (NH2) is -87.96 kcal/mol at M062X/def2-QZVP level of theory, which exist with strong binding affinity. Ligand properties: dipole moment, polarizability, volume, molecular mass, electrostatic potential map was evaluated to understand its electrostatic and structural behavior. The nature of the bonds was inferred from the electrostatic potential map for all the halogen and non-halogen derivatives ligand. The stabilization energy from NBO analysis reveals the stability of single hydrogen and halogen bonds (N-H…Br, C-Br…O, N-H…Cl, C-Cl…O, O-H…F, C-H…F, N-H…F, C-F…O, N-H…O, O-H…O, N-H…N, O-H…N) in ß-d-Xylopyranose and its derivatives. Overall, this study paves way for scientist and medicinal chemist in modelling new drugs. Further, it suggests mutations that increase the binding and may enhance the catalytic action and strengthen the complex diet in animals and hence recommended for experimental synthesis.Communicated by Ramaswamy H. Sarma.

Understanding the impact of anticancer halogenated inhibitors and various functional groups (X = Cl, F, CF3, CH3, NH2, OH, H) of casein kinase 2 (CK2).

Main focus of study is to understand potency of halogen (X = Br) atom that exists in tetrabromobenzotriazole (TBB) derivatives of crystal CK2 ligand along with hinge region amino acids (VAL45, PHE113, GLU114, VAL116, ASN118) through interaction energy analysis. In turn to attain profound insight on nature of stabilization of core CK2 ligands: 1ZOE-L1, 1ZOG-L2, 1ZOH-L3, 2OXX-L4, 2OXY-L5, 3KXG-L6, 3KXH-L7 -L7 and 3KXM-L8, having four bromine atoms, we attempted to mutate all bromine (X = Br) atoms by various functional groups (X = Cl, F, CF3, CH3, NH2, OH, H) and binding strength along with amino acids was calculated. Most stable ligands exist in mutated NH2 functional groups: 1ZOG-L2, 1ZOH-L3, 2OXX-L4, 3KXM-L8 having interaction energy as -5.21, -14.87, -6.69 and -11.72 kcal/mol respectively, revealing strong binding strength. Second most stable mutated Cl functional group ligands also play a major role in 1ZOH-L3, 2OXX-L4 and 3KXM-L8 having interaction energy as -6.89, -5.37, and -10.48 kcal/mol respectively. Overall, this study will pave way for crystal growth and medicinal chemist to have cleared perceptive about structural properties of CK2 halogenated ligands with new insight on CK2 mutated functional group ligands. Further, it insists us to reuse existing CK2 crystal ligand with more preferable suggested binding contacts in course of new functional groups that lead to anticancer affinity.Communicated by Ramaswamy H. Sarma.

Understanding the potency of malarial ligand (D44) in plasmodium FKBP35 and modelled halogen atom (Br, Cl, F) functional groups.

The present study clearly depicts the understanding of the D44 in Plasmodium FKBP35 around the hinge region. To analyse the binding stability of D44 ligand and to understand the role of halogen bond, hydrogen bond interaction formed between the hinge region amino acids: Isoleucine (Ile74), Phenylalanine (Phe54), Aspartic acid (Asp55) Phenylalanine (Phe64),Tyrosine (Tyr100), Tryptophan (TRP 77) and ligand D44 was portrayed specifically through interaction energy calculations at HF, M062X, MP2 level of theories for different basis set (6-311G**, 6-31+G*, LANL2DZ). The investigation will provide an apparent picture regarding the non-covalent interaction that hold the contact of ligand and amino acids in the hinge region and the implication of modelled functional groups (Br, Cl, F, OSO and NH2) on ligand, which will help chemist in synthesizing new novel ligands. HOMO, LUMO chart calculated for D44 ligands reveals graphic illustration of orbital's that stimulate for contact. The aim and natural bond orbital analysis identified key contribution of individual hydrogen/halogen bonds that contribute for the binding strength through stabilization energy, ρ and ∇2ρ values. Overall this study finds out that the Stability of D44 in Plasmodium FKBP35 was enhanced by the Halogen atom (Br, Cl, F) functional groups; which provide an innovative pathway for the selection of functional groups that opt for the hinge region side chains on the ligand.