Methicillin-Resistant Staphylococcus aureus: Docking-Based Virtual Screening and Molecular Dynamics Simulations to Identify Potential Penicillin-Binding Protein 2a Inhibitors from... by Motahareh Masumi, Fatemeh Noormohammadi, Fatemeh Kianisaba, Fatemeh Nouri, Mohammad Taheri, Amir Taherkhani

“…Kaempferol 3-rutinoside-7-sophoroside and rutin also exhibited salient binding affinity to the enzyme’s allosteric site. This study suggests that kaempferol 3-rutinoside-7-sophoroside and rutin may be considered as drug candidates for therapeutic aims in several human infections associated with MRSA. …”
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Indirubin-3′-oxime as a dual-action agent: mitigating heat-induced male infertility in Drosophila melanogaster and inhibiting soluble epoxide hydrolase by Nguyen Viet Phong, Hyo-Sung Kim, Yan Zhao, Eunbyul Yeom, Seo Young Yang

“…Molecular docking showed strong interactions between I3O and key residues in the allosteric regions within the sEH enzyme, with a binding affinity of −9.2 kcal/mol. …”
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Structural basis of CXCR4 assembly and regulation by Aijun Liu, Yezhou Liu, Richard D. Ye

“…These findings reveal an allosteric and antagonistic mechanism that prevents excessive activation, providing a structural framework for understanding the molecular mechanisms driving CXCR4 self-assembly and offering insights that could inspire further therapeutic strategies.…”
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IUPHAR Review: Alpha6-containing GABAA receptors – Novel targets for the treatment of schizophrenia by Lih-Chu Chiou, Werner Sieghart

“…This recently has been confirmed by demonstrating that positive allosteric modulators with high selectivity for α6GABAARs can reduce positive and negative symptoms and cognitive impairment of schizophrenia in several animal models of this disorder. …”
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Cryo-EM structure of the calcium-sensing receptor complexed with the kokumi substance γ-glutamyl-valyl-glycine by Hiroki Yamaguchi, Seiji Kitajima, Hiroshi Suzuki, Shota Suzuki, Kouki Nishikawa, Akiko Kamegawa, Yoshinori Fujiyoshi, Kazutoshi Takahashi, Uno Tagami, Yutaka Maruyama, Motonaka Kuroda, Masayuki Sugiki

“…These findings elucidate the molecular basis of kokumi peptide recognition by the CaSR and contribute to a better understanding of positive allosteric modulators of the CaSR. In addition, this research provides valuable insights into the functionality of class C G-protein-coupled receptors in taste perception, potentially informing the development of new taste modifiers and advancing the field of food science.…”
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Evaluation of GABAergic Transmission Modulation as a Novel Functional Target for Management of Multiple Sclerosis: Exploring Inhibitory Effect of GABA on Glutamate-Mediated Excitot... by Ankit A. Gilani, Ranjeet Prasad Dash, Mehul N. Jivrajani, Sandeep Kumar Thakur, Manish Nivsarkar

“…With this proof of concept, we tried to explore the potential of selective GABAA receptor agonists or positive allosteric modulators (diazepam and phenobarbitone sodium) and GABAA level enhancer (sodium valproate) for management of MS by screening them for their activity in experimental autoimmune encephalomyelitis (EAE) model in rats and cuprizone-induced demyelination model in mice. …”
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Dynamic allostery in the peptide/MHC complex enables TCR neoantigen selectivity by Jiaqi Ma, Cory M. Ayres, Chad A. Brambley, Smita S. Chandran, Tatiana J. Rosales, W. W. J. Gihan Perera, Bassant Eldaly, William T. Murray, Steven A. Corcelli, Evgenii L. Kovrigin, Christopher A. Klebanoff, Brian M. Baker

“…Our findings thus reveal a novel mechanism driving TCR specificity for a cancer neoantigen that is rooted in the dynamic and allosteric nature of peptide/MHC-I binding grooves, with implications for resolving long-standing and often confounding questions about T cell specificity.…”
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Exploring Echinacea angustifolia for anti-viral compounds against Zika virus RNA-dependent RNA polymerase: a computational study by Mai M. El-Daly, Leena H. Bajrai, Thamir A. Alandijany, Isra M. Alsaady, Hattan S. Gattan, Meshari M. Alhamdan, Vivek Dhar Dwivedi, Esam I. Azhar

“…., Echinacoside, Rutin, Echinacin, and Cynaroside, demonstrating a notable affinity for binding to the allosteric site of ZIKV RDRP. These compounds showed strong hydrogen bond formation with crucial residues of the RDRP and presented favorable binding free energies. …”
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Linking altered neuronal and synaptic properties to nicotinic receptor Alpha5 subunit gene dysfunction: a translational investigation in rat mPFC and human cortical layer 6 by Danqing Yang, Guanxiao Qi, Daniel Delev, Uwe Maskos, Dirk Feldmeyer

“…Additionally, galantamine functioned as a positive allosteric modulator of α5*nAChRs in RS neurons, both in rat and human cortical L6, but did not affect burst spiking (BS) neurons. …”
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Discovery of the bacterial HslV protease activators as lead molecules with novel mode of action by Aurangzeb Sana, Aurongzeb Muhammad, Shamim Shahbaz, Rashid Yasmeen, Khan Khalid Mohammed, Aziz Tariq, Alharbi Metab, Alasmari Abdullah F.

“…This interaction leads to the activation of the HslV protease through allosteric mechanisms, enabling its enzymatic function. …”
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Stereospecific α-glucosidase inhibition, kinetics, and molecular docking studies on isolated diastereomeric alkaloids from Uncaria longiflora by Nurul Aina Suzlin Sulaiman, Muhammad Farhan Syakir Nor Azman, Mohd Fadhlizil Fasihi Mohd Aluwi, Zainul Amiruddin Zakaria, Mohammad Jemain Mohammad Ridhwana, Fatimah Salim

“…Molecular docking and electrostatic potential studies confirmed pteropodine’s interaction with the active sites (Asp349, 1.70 Å and Glu276, 2.94 Å) of α-glucosidase and isopteropodine’s binding to allosteric sites. Although the high concentrations required for effective enzyme inhibition may limit the practical application of these compounds as antidiabetic therapies, this study provides valuable insights into the chemistry underlying the plant’s previously reported antidiabetic potential, particularly in a stereospecific context. …”
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Bp-13 PLA2: Purification and Neuromuscular Activity of a New Asp49 Toxin Isolated from Bothrops pauloensis Snake Venom by Georgina Sucasaca-Monzón, Priscila Randazzo-Moura, Thalita Rocha, Frank Denis Torres-Huaco, Augusto Vilca-Quispe, Luis Alberto Ponce-Soto, Sérgio Marangoni, Maria Alice da Cruz-Höfling, Léa Rodrigues-Simioni

“…The N-terminal sequence showed a high degree of homology with basic Asp49 PLA2 myotoxins from other Bothrops venoms. Bp-13 showed allosteric enzymatic behavior and maximal activity at pH 8.1, 36°–45°C. …”
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Regulation of enzymatic lipid peroxidation in osteoblasts protects against postmenopausal osteoporosis by Qiong-Yi Zhang, Hai-Biao Gong, Man-Ya Jiang, Fujun Jin, Guan Wang, Chang-Yu Yan, Xiang Luo, Wan-Yang Sun, Shu-Hua Ouyang, Yan-Ping Wu, Wen-Jun Duan, Lei Liang, Yun-Feng Cao, Xin-Xin Sun, Meijing Liu, Gen-Long Jiao, Hua-Jun Wang, Kurihara Hiroshi, Xiaogang Wang, Rong-Rong He, Yi-Fang Li

“…Importantly, we identified two natural allosteric activators of GPX4, 6- and 8-Gingerols, which promote osteoblastogenesis and demonstrate anti-osteoporotic effects. …”
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Senyawa Fucodiphlorethol Dan Phloroglucinol Alga Coklat Sebagai Inhibitor Lipase Secara In Silico by Yohanes Bare, Dewi Ratih Tirto Sari, Marsiana Coo Mogi, Maria Marcelina Dua Nurak

“…Therefore, we predicted that both of fucodiphlorethol and phloroglucinol inhibit lipase allosterically by altering the protein structure conformations. molecular docking analysis suggested that fucodiphlorethol and phloroglucinol have potential antiobesity effect by inhibiting lipase. …”
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