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DFT-Based Prediction of Bioconcentration Factors of Polychlorinated Biphenyls in Fish Species Using Molecular Descriptors

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Advances in Biological Chemistry 2020年第1期10卷 1-15页

作者： Anil kumar Soni Pratibha Singh vishnu kumar sahu Department of Chemistry Shia Post Graduate College Lucknow India Department of Chemistry Saket Post Graduate College Ayodhya India Department of Chemistry Maharani Lal Kunwari Post Graduate College Balrampur India.

Experimental determination of BCFs is expensive and demanding if performed correctly. Because of this, measuring the BCFs of many thousands of chemical substances that are potential regulatory interest is simply not possible. Hence, prediction of BCFs of the PCBs based on QSAR were made time to time to increase the probability of success and reduce the time and cost in exploring the toxicological and ecological characteristics of molecules. DFT methods are, in general, capable of generating a variety of isolated molecular descriptors as well as local reactivity descriptors quite accurately. In this work, prediction of BCFs of the fifty seven PCBs based on quantum chemical descriptors derived from DFT method using the B88-PW91 GGA energy function with the DZVP basis set have been made. The study concluded that dipole moment and ionization potential are reliable descriptors for correlation of bioconcentration factors of polychlorinated biphenyls with their electronic structures. The resulted QSAR model (r2 = 0.9139, ?= 0.8986, k = 2, SE = 0.2668) can be useful for predicting the BCFs of compounds prior to their synthesis.

关键词： PCBs QSAR DFT Quantum Chemical Descriptors

Prediction of Antagonistic Activity of <i>β</i>-Carboline and Its Derivatives Using Topological Descriptors

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Open Journal of Applied Sciences 2021年第5期11卷 577-584页

作者： Anil kumar Soni Gajendra Pal Singh vishnu kumar sahu Department of Chemistry Shia Post Graduate College Lucknow India Department of Chemistry Bareilly College Bareilly India Department of Chemistry Maharani Lal Kunwari Post Graduate College Balrampur India

Prediction of antagonistic activity of β-carboline and its thirteen derivatives has been made using topological descriptors viz, connectivity index, and kappa shape index of different orders. For evaluation of values of descriptor, molecular modeling and geometry optimization of all the compounds were carried out with CAChe Pro software by opting semiempirical PM3 method using MOPAC 2002. For prediction of activity multiple linear regression analysis (MLR) was performed. MLR analysis has been made by Project Leader Software associated with CAChe by using the above descriptors as independent variables and biological activity as dependent variables. We were performed leave-one-out methods and the result reflected a direct relationship between biological activity and connectivity index of zero order, while indirect relationship with connectivity index of second order and thus connectivity index is a reliable descriptor to predict the biological activity of β-carboline and its various derivatives.

关键词： β–carboline antagonistic activity PM3 connectivity index and kappa shape index

Platinum Difluoride: A Theoretical and Computational Based Study

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Prediction of Antagonistic Activity of β -Carboline and Its Derivatives Using Topological Descriptors

Advances in Biological Chemistry（生物化学进展） 2023年第6期

作者： Anil kumar Soni vishnu kumar sahu

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Impact of TI Programmes Intervention under National AIDS Control Programme among Female Sex Workers in India: Evidence from Integrated Biological and Behavioural Survey, 2014-15

Open Journal of Applied Sciences（应用科学） 2021年第5期

作者： Anil kumar Soni Gajendra Pal Singh vishnu kumar sahu

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World Journal of AIDS 2022年第2期12卷 83-96页

作者： Damodar sahu Varsha Ranjan Nalini Chandra Saritha Nair Anil kumar Elangovan Arumugam Bilali Camara Mendu vishnu Vardhana Rao ICMR-National Institute of Medical Statistics New Delhi India UNAIDS India New Delhi India ICMR-National Institute of Epidemiology Chennai Tamil Nadu India UNAIDS the Hague Netherlands

Background: A better understanding of the impact of Targeted Interventions (TI) services on Female Sex Worker (FSW) behaviours can help in informing and strengthening future TI efforts under National AIDS Control Programme (NACP). Methods: National Integrated Biological and Behavioural Survey (IBBS) 2014-15 has been analysed in the paper. Descriptive statistics and logistic regression analysis were used to understand factors affecting condom use. Propensity score matching (PSM) was done to understand the impact of the TI services on condom use at the last act and consistent condom use in the last three months among FSWs. Results: Younger FSWs aged 15 - 25 years were 1.4 times (95% CI: 1.04 - 1.77) more likely to use consistent condoms in the last three months compared to older over 45 years after controlling for other socio-economic and programme variables. The matched samples estimate ATET i.e. the average treatment effect on treated for consistent condom use in the last three months shows that a 6.0% (CI: 4.7 - 7.3) increase in consistent condom use in the last three months in the FSWs who received information on STI/HIV from peer educator and outreach worker. There is also a 6.0% (4.7 - 7.2) increase in condom use in the last act for FSWs who received the referral services at STI clinics, HIV testing, and detox centres. Conclusions: It is evident that the TI programme has a positive impact on behavior change among FSWs which can prove beneficial to curtail the spread of HIV to the partners and onward transmission to the general population.

关键词： Integrated Biological and Behavioural Survey (IBBS) Female Sex Worker (FSW) Propensity Score Matching (PSM) Targeted Intervention (TI) Evaluation